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Diazanaftalenos

Compuestos heterocíclicos orgánicos que constan de un anillo doble de naftaleno en el que dos de los átomos de carbono han sido reemplazados por átomos de nitrógeno.
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1

Violeta de metileno 3RAX (~90%), TRC

CAS: 4569-86-2 Fórmula molecular: C22H23N4 . Cl Peso molecular (g/mol): 378.9 Sinónimo: 3-Amino-7-(diethylamino)-5-phenylphenazin-5-ium Chloride,C.I. 50206,Diethylsafranin,3-Amino-7-diethylamino-5-phenylphenazinium Chloride Nombre IUPAC: 3-amino-7-(dietilamino)-5-fenilfenazina-5-cloruro de silio SMILES: CCN(C1=CC2=[N+](C3=CC=CC=C3)C4=CC(N)=CC=C4N=C2C=C1)CC.[Cl-]

Sinónimo 3-Amino-7-(diethylamino)-5-phenylphenazin-5-ium Chloride,C.I. 50206,Diethylsafranin,3-Amino-7-diethylamino-5-phenylphenazinium Chloride
Fórmula molecular C22H23N4 . Cl
CAS 4569-86-2
Peso molecular (g/mol) 378.9
SMILES CCN(C1=CC2=[N+](C3=CC=CC=C3)C4=CC(N)=CC=C4N=C2C=C1)CC.[Cl-]
Nombre IUPAC 3-amino-7-(dietilamino)-5-fenilfenazina-5-cloruro de silio
2

Fenazina Etosulfato, TRC

CAS: 10510-77-7 Fórmula molecular: C14H13N2 .C2H5O4S Peso molecular (g/mol): 334.4 Sinónimo: N-Ethylphenazinium Ethyl Sulfate,N-Ethylphenazonium Ethyl Sulfate,NSC 402863 Nombre IUPAC: (E)-3-(2,5-dimetilanilino)-1-fenilprop-2-en-1-uno SMILES: Cc1ccc(C)c(N\C=C\C(=O)c2ccccc2)c1

Sinónimo N-Ethylphenazinium Ethyl Sulfate,N-Ethylphenazonium Ethyl Sulfate,NSC 402863
Fórmula molecular C14H13N2 .C2H5O4S
CAS 10510-77-7
Peso molecular (g/mol) 334.4
SMILES Cc1ccc(C)c(N\C=C\C(=O)c2ccccc2)c1
Nombre IUPAC (E)-3-(2,5-dimetilanilino)-1-fenilprop-2-en-1-uno
3

3-(Fenilmetil)-2-[(1E)-2-(3-piridinil)etinilo]-4(3H)-quinazolinona, TRC

CAS: 1290541-46-6 Fórmula molecular: C12 H17 N3 O6 Peso molecular (g/mol): 299.28 Sinónimo: BO 2 Nombre IUPAC: etil 4-amino-1-[(2R,4S,5R)-4-hidroxi-5-(hidroximetil)oxolán-2-il]-2-oxopirimidina-5-carboxilato SMILES: CCOC(=O)C1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1N

Sinónimo BO 2
Fórmula molecular C12 H17 N3 O6
CAS 1290541-46-6
Peso molecular (g/mol) 299.28
SMILES CCOC(=O)C1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1N
Nombre IUPAC etil 4-amino-1-[(2R,4S,5R)-4-hidroxi-5-(hidroximetil)oxolán-2-il]-2-oxopirimidina-5-carboxilato
4

Afatinib-des(4-dimetilamino-2-en-1-oxo)butil (Contiene ~8,5% etanol), TRC

CAS: 314771-76-1 Fórmula molecular: C18H16ClFN4O2 Peso molecular (g/mol): 374.8 Sinónimo: N4-(3-Chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine,(S)-N4-(3-Chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine,Des(4-dimethylamino-2-en-1-oxo)butyl Afatinib Nombre IUPAC: 4-N-(3-cloro-4-fluorofenil)-7-[(3S)-oxoxolán-3-il]oxiquinazolina-4,6-diamina SMILES: ClC1=C(F)C=CC(NC2=NC=NC3=CC(O[C@H]4CCOC4)=C(N)C=C32)=C1

Sinónimo N4-(3-Chloro-4-fluorophenyl)-7-[[(3S)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine,(S)-N4-(3-Chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine,Des(4-dimethylamino-2-en-1-oxo)butyl Afatinib
Fórmula molecular C18H16ClFN4O2
CAS 314771-76-1
Peso molecular (g/mol) 374.8
SMILES ClC1=C(F)C=CC(NC2=NC=NC3=CC(O[C@H]4CCOC4)=C(N)C=C32)=C1
Nombre IUPAC 4-N-(3-cloro-4-fluorofenil)-7-[(3S)-oxoxolán-3-il]oxiquinazolina-4,6-diamina
5

6-Iodoquinazolina-4-1, TRC

CAS: 16064-08-7 Fórmula molecular: C8H5IN2O Peso molecular (g/mol): 272.05 Sinónimo: 6-Iodo-4(3H)-quinazolinone,6-Iodo-4(1H)-quinazolinone,6-Iodo-4-quinazolinol,6-Iodo-1H-quinazolin-4-one,6-Iodo-3,4-dihydroquinazolin-4-one,6-Iodo-3H-quinazolin-4-one,6-Iodo-4(3H)-quinazolinone,6-Iodo-4-quinazolone,6-Iodoquinazolin-4-ol SMILES: Ic1ccc2NC=NC(=O)c2c1

Sinónimo 6-Iodo-4(3H)-quinazolinone,6-Iodo-4(1H)-quinazolinone,6-Iodo-4-quinazolinol,6-Iodo-1H-quinazolin-4-one,6-Iodo-3,4-dihydroquinazolin-4-one,6-Iodo-3H-quinazolin-4-one,6-Iodo-4(3H)-quinazolinone,6-Iodo-4-quinazolone,6-Iodoquinazolin-4-ol
Fórmula molecular C8H5IN2O
CAS 16064-08-7
Peso molecular (g/mol) 272.05
SMILES Ic1ccc2NC=NC(=O)c2c1
6

Clorhidrato de hidralazina, TRC

CAS: 304-20-1 Fórmula molecular: C8 H8 N4 . Cl H Peso molecular (g/mol): 196.64 Sinónimo: Hydralazine hydrochloride,1-Hydrazinophthalazine hydrochloride,1(2H)-Phthalazinone, hydrazone, monohydrochloride,Phthalazine, 1-hydrazino-, monohydrochloride,(Phthalazin-1-yl)hydrazine hydrochloride,1-Hydrazinophthalazine hydrochloride,1-Hydrazinophthalazine monohydrochloride,Apresoline hydrochloride,Apulon,Hydralazine chloride,Hydralazine hydrochloride,Hydralazine monohydrochloride,Lopres Nombre IUPAC: ftalacin-1-ilhidracina; clorhidrato

Sinónimo Hydralazine hydrochloride,1-Hydrazinophthalazine hydrochloride,1(2H)-Phthalazinone, hydrazone, monohydrochloride,Phthalazine, 1-hydrazino-, monohydrochloride,(Phthalazin-1-yl)hydrazine hydrochloride,1-Hydrazinophthalazine hydrochloride,1-Hydrazinophthalazine monohydrochloride,Apresoline hydrochloride,Apulon,Hydralazine chloride,Hydralazine hydrochloride,Hydralazine monohydrochloride,Lopres
Fórmula molecular C8 H8 N4 . Cl H
CAS 304-20-1
Peso molecular (g/mol) 196.64
Nombre IUPAC ftalacin-1-ilhidracina; clorhidrato
7

Óxido de azelastina n (mezcla de diasetéromeros), TRC

CAS: 640279-88-5 Fórmula molecular: C22 H24 Cl N3 O2 Peso molecular (g/mol): 397.9 Sinónimo: 1(2H)-Phthalazinone, 4-[(4-chlorophenyl)methyl]-2-(hexahydro-1-methyl-1-oxido-1H-azepin-4-yl)-,Azelastine N-Oxide Nombre IUPAC: 4-[(4-clorofenil)metil]-2-(1-metil-1-oxidoazép-1-ium-4-il)ftalazina-1-una SMILES: C[N+]1([O-])CCCC(CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O

Sinónimo 1(2H)-Phthalazinone, 4-[(4-chlorophenyl)methyl]-2-(hexahydro-1-methyl-1-oxido-1H-azepin-4-yl)-,Azelastine N-Oxide
Fórmula molecular C22 H24 Cl N3 O2
CAS 640279-88-5
Peso molecular (g/mol) 397.9
SMILES C[N+]1([O-])CCCC(CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O
Nombre IUPAC 4-[(4-clorofenil)metil]-2-(1-metil-1-oxidoazép-1-ium-4-il)ftalazina-1-una
8

Halofuginone Hidrobromuro, TRC

CAS: 64924-67-0 Fórmula molecular: C16 H17 Br Cl N3 O3 . Br H Peso molecular (g/mol): 495.59 Sinónimo: 4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-, monohydrobromide, trans-(±)-,4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-, monohydrobromide, rel- (9CI),4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-, monohydrobromide, trans-,Halofuginone hydrobromide,RU 19110,Stenorol Nombre IUPAC: 7-bromo-6-cloro-3-[3-[(2S,3R)-3-hidroxipiperidina-2-il]-2-oxopropil]quinazolina-4-una; Hidrobromuro SMILES: Br.O[C@@H]1CCCN[C@H]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O

Sinónimo 4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-, monohydrobromide, trans-(±)-,4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-, monohydrobromide, rel- (9CI),4(3H)-Quinazolinone, 7-bromo-6-chloro-3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]-, monohydrobromide, trans-,Halofuginone hydrobromide,RU 19110,Stenorol
Fórmula molecular C16 H17 Br Cl N3 O3 . Br H
CAS 64924-67-0
Peso molecular (g/mol) 495.59
SMILES Br.O[C@@H]1CCCN[C@H]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O
Nombre IUPAC 7-bromo-6-cloro-3-[3-[(2S,3R)-3-hidroxipiperidina-2-il]-2-oxopropil]quinazolina-4-una; Hidrobromuro
9

4,5-Didehydro Brimonidina, TRC

CAS: 151110-15-5 Fórmula molecular: C11 H8 Br N5 Peso molecular (g/mol): 290.1187 Sinónimo: 5-Bromo-N-1H-imidazol-2-yl-6-quinoxalinamine,5-Bromo-N-(1H-imidazol-2-yl)quinoxalin-6-amine,Brimonidine EP Impurity F Nombre IUPAC: 5-bromo-N-(1H-imidazol-2-il)quinoxalina-6-amina SMILES: Brc1c(Nc2ncc[nH]2)ccc3nccnc13

Sinónimo 5-Bromo-N-1H-imidazol-2-yl-6-quinoxalinamine,5-Bromo-N-(1H-imidazol-2-yl)quinoxalin-6-amine,Brimonidine EP Impurity F
Fórmula molecular C11 H8 Br N5
CAS 151110-15-5
Peso molecular (g/mol) 290.1187
SMILES Brc1c(Nc2ncc[nH]2)ccc3nccnc13
Nombre IUPAC 5-bromo-N-(1H-imidazol-2-il)quinoxalina-6-amina
10

Sulfato de oftasina, TRC

CAS: 7327-87-9 Fórmula molecular: C8 H10 N6 . H2 O4 S Peso molecular (g/mol): 288.28 Sinónimo: Phthalazine, 1,4-dihydrazinyl-, sulfate (1:1),1,4-Phthalazinedione, 2,3-dihydro-, dihydrazone, sulfate (1:1) (9CI),Phthalazine, 1,4-dihydrazino-, sulfate (1:1) (8CI),1,4-Dihydrazinophthalazine sulfate,Depressan,Dihydralazine sulfate,Dihydrazinophthalazine sulfate,Dihyzin Nombre IUPAC: (Z)-[(4Z)-4-hidrazilideno-2,3-dihidroftalazina-1-ilideno]hidrazina; Ácido sulfúrico SMILES: N\N=C\1/NN\C(=N/N)\c2ccccc12.OS(=O)(=O)O

Sinónimo Phthalazine, 1,4-dihydrazinyl-, sulfate (1:1),1,4-Phthalazinedione, 2,3-dihydro-, dihydrazone, sulfate (1:1) (9CI),Phthalazine, 1,4-dihydrazino-, sulfate (1:1) (8CI),1,4-Dihydrazinophthalazine sulfate,Depressan,Dihydralazine sulfate,Dihydrazinophthalazine sulfate,Dihyzin
Fórmula molecular C8 H10 N6 . H2 O4 S
CAS 7327-87-9
Peso molecular (g/mol) 288.28
SMILES N\N=C\1/NN\C(=N/N)\c2ccccc12.OS(=O)(=O)O
Nombre IUPAC (Z)-[(4Z)-4-hidrazilideno-2,3-dihidroftalazina-1-ilideno]hidrazina; Ácido sulfúrico
11

6-Amino-5-bromoquinoxalina, TRC

CAS: 50358-63-9 Fórmula molecular: C8 H6 Br N3 Peso molecular (g/mol): 224.06 Sinónimo: 5-Bromo-6-quinoxalinamine,5-Bromo-6-aminoquinoxaline,5-Bromoquinoxalin-6-amine,6-Amino-5-bromoquinoxaline Nombre IUPAC: 5-bromoquinoxalina-6-amina SMILES: Nc1ccc2nccnc2c1Br

Sinónimo 5-Bromo-6-quinoxalinamine,5-Bromo-6-aminoquinoxaline,5-Bromoquinoxalin-6-amine,6-Amino-5-bromoquinoxaline
Fórmula molecular C8 H6 Br N3
CAS 50358-63-9
Peso molecular (g/mol) 224.06
SMILES Nc1ccc2nccnc2c1Br
Nombre IUPAC 5-bromoquinoxalina-6-amina
12

7-Methoxy-6-(3-morfolina 4-ilpropoxi)quinazolina-4(3H)-ona, TRC

CAS: 199327-61-2 Fórmula molecular: C16 H21 N3 O4 Peso molecular (g/mol): 319.36 Sinónimo: 4(3H)-Quinazolinone, 7-methoxy-6-[3-(4-morpholinyl)propoxy]-,4(1H)-Quinazolinone, 7-methoxy-6-[3-(4-morpholinyl)propoxy]- (9CI),7-Methoxy-6-[3-(4-morpholinyl)propoxy]-4(3H)-quinazolinone,7-Methoxy-6-(3-(morpholin-4-yl)propoxy)-3H-quinazolin-4-one,7-Methoxy-6-(3-morpholinopropoxy)-3,4-dihydroquinazolin-4-one,7-Methoxy-6-[3-(4-morpholinyl)propoxy]quinazolin-4(3H)-one,Gefitinib Imp. A (EP) Nombre IUPAC: 7-metaxi-6-(3-morfolina 4-ilpropoxi)-3H-quinazolina-4-una SMILES: COc1cc2N=CNC(=O)c2cc1OCCCN3CCOCC3

Sinónimo 4(3H)-Quinazolinone, 7-methoxy-6-[3-(4-morpholinyl)propoxy]-,4(1H)-Quinazolinone, 7-methoxy-6-[3-(4-morpholinyl)propoxy]- (9CI),7-Methoxy-6-[3-(4-morpholinyl)propoxy]-4(3H)-quinazolinone,7-Methoxy-6-(3-(morpholin-4-yl)propoxy)-3H-quinazolin-4-one,7-Methoxy-6-(3-morpholinopropoxy)-3,4-dihydroquinazolin-4-one,7-Methoxy-6-[3-(4-morpholinyl)propoxy]quinazolin-4(3H)-one,Gefitinib Imp. A (EP)
Fórmula molecular C16 H21 N3 O4
CAS 199327-61-2
Peso molecular (g/mol) 319.36
SMILES COc1cc2N=CNC(=O)c2cc1OCCCN3CCOCC3
Nombre IUPAC 7-metaxi-6-(3-morfolina 4-ilpropoxi)-3H-quinazolina-4-una
13

Albaconazol, TRC

CAS: 187949-02-6 Fórmula molecular: C20 H16 Cl F2 N5 O2 Peso molecular (g/mol): 431.82 Nombre IUPAC: 7-cloro-3-[(2R,3R)-3-(2,4-difluorofenil)-3-hidroxi-4-(1,2,4-triazol-1-il)butan-2-il]quinazolina-4-una SMILES: C[C@@H](N1C=Nc2cc(Cl)ccc2C1=O)[C@](O)(Cn3cncn3)c4ccc(F)cc4F

Fórmula molecular C20 H16 Cl F2 N5 O2
CAS 187949-02-6
Peso molecular (g/mol) 431.82
SMILES C[C@@H](N1C=Nc2cc(Cl)ccc2C1=O)[C@](O)(Cn3cncn3)c4ccc(F)cc4F
Nombre IUPAC 7-cloro-3-[(2R,3R)-3-(2,4-difluorofenil)-3-hidroxi-4-(1,2,4-triazol-1-il)butan-2-il]quinazolina-4-una
14

Azadiradiono (~90%), TRC

CAS: 26241-51-0 Fórmula molecular: C28 H34 O5 Peso molecular (g/mol): 450.57 Sinónimo: (5α,7α,13α,17α)-7-(Acetyloxy)-21,23-epoxy-4,4,8-trimethyl-24-norchola-1,14,20,22-tetraene-3,16-dione Nombre IUPAC: [(5R,7R,8R,9R,10R,13S,17R)-17-(3-furil)-4,4,8,10,13-pentametil-3,16-dioxo-6,7,9,11,12,17-hexahidro-5H-ciclopenta[a]fenantotra-7-il] acetato SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C(=O)C=C4[C@]13C)c5cocc5

Sinónimo (5α,7α,13α,17α)-7-(Acetyloxy)-21,23-epoxy-4,4,8-trimethyl-24-norchola-1,14,20,22-tetraene-3,16-dione
Fórmula molecular C28 H34 O5
CAS 26241-51-0
Peso molecular (g/mol) 450.57
SMILES CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C(=O)C=C4[C@]13C)c5cocc5
Nombre IUPAC [(5R,7R,8R,9R,10R,13S,17R)-17-(3-furil)-4,4,8,10,13-pentametil-3,16-dioxo-6,7,9,11,12,17-hexahidro-5H-ciclopenta[a]fenantotra-7-il] acetato
15

Quinoxalina, TRC

CAS: 91-19-0 Fórmula molecular: C8H6N2 Peso molecular (g/mol): 130.15 Sinónimo: 1,4-Benzodiazine,1,4-Diazanaphthalene,1,4-Naphthyridine,Benzo[a]pyrazine,Benzoparadiazine,Benzopyrazine,Phenopiazine,Phenpiazine,Quinazine Nombre IUPAC: quinoxalina SMILES: c1ccc2nccnc2c1

Sinónimo 1,4-Benzodiazine,1,4-Diazanaphthalene,1,4-Naphthyridine,Benzo[a]pyrazine,Benzoparadiazine,Benzopyrazine,Phenopiazine,Phenpiazine,Quinazine
Fórmula molecular C8H6N2
CAS 91-19-0
Peso molecular (g/mol) 130.15
SMILES c1ccc2nccnc2c1
Nombre IUPAC quinoxalina