5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid

C113H140N46O18 — CID 159818325

IUPAC5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid
SMILESCCCCn1c(/N=N/c2c(NCC(O)COC)nc(NCC(O)COC)c(C#N)c2C)nc2ccccc21.CCn1c(/N=N/c2c(NCCO)nc(NCCO)nc2NCCO)nc2ccccc21.Cc1nc(/N=N/c2ncc(N(C)CC(C)O)nc2NCC(C)O)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])n1.Cc1nn(-c2ccccc2)c(/N=N/c2ncc(NCC(C)O)nc2NCC(C)O)c1C#N.[C-]#[N+]c1cn(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2c(NCC(C)O)nc(NC(C)CC)c(C#N)c2C)c1C#N
InChIInChI=1S/C26H26N10O3.C26H36N8O4.C21H26N10O6.C21H25N9O2.C19H27N9O3/c1-6-15(2)31-24-20(11-27)17(4)23(25(32-24)30-13-16(3)37)33-34-26-21(12-28)22(29-5)14-35(26)18-7-9-19(10-8-18)36(38)39;1-5-6-11-34-22-10-8-7-9-21(22)30-26(34)33-32-23-17(2)20(12-27)24(28-13-18(35)15-37-3)31-25(23)29-14-19(36)16-38-4;1-11(32)8-22-18-19(23-9-17(25-18)29(4)10-12(2)33)26-27-21-24-13(3)28-30(21)15-6-5-14(20(34)35)7-16(15)31(36)37;1-13(31)10-23-18-12-25-20(19(26-18)24-11-14(2)32)27-28-21-17(9-22)15(3)29-30(21)16-7-5-4-6-8-16;1-2-28-14-6-4-3-5-13(14)23-19(28)27-26-15-16(20-7-10-29)24-18(22-9-12-31)25-17(15)21-8-11-30/h7-10,14-16,37H,6,13H2,1-4H3,(H2,30,31,32);7-10,18-19,35-36H,5-6,11,13-16H2,1-4H3,(H2,28,29,31);5-7,9,11-12,32-33H,8,10H2,1-4H3,(H,22,25)(H,34,35);4-8,12-14,31-32H,10-11H2,1-3H3,(H2,23,24,26);3-6,29-31H,2,7-12H2,1H3,(H3,20,21,22,24,25)/b34-33+;33-32+;27-26+;28-27+;27-26+
InChIKeyNLXDLIBGGRNRGA-KOTNHMGTSA-N
MW2430.67 g/mol
LogP15.78
Rot. Bonds57

About 5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid

5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid (PubChem CID 159818325) has the molecular formula C113H140N46O18 and a molecular weight of 2430.67 g/mol. Its IUPAC name is 5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid
PubChem CID159818325
Molecular FormulaC113H140N46O18
Molecular Weight2430.67 g/mol
Exact Mass2429.15
IUPAC Name5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid
SMILESCCCCn1c(/N=N/c2c(NCC(O)COC)nc(NCC(O)COC)c(C#N)c2C)nc2ccccc21.CCn1c(/N=N/c2c(NCCO)nc(NCCO)nc2NCCO)nc2ccccc21.Cc1nc(/N=N/c2ncc(N(C)CC(C)O)nc2NCC(C)O)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])n1.Cc1nn(-c2ccccc2)c(/N=N/c2ncc(NCC(C)O)nc2NCC(C)O)c1C#N.[C-]#[N+]c1cn(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2c(NCC(C)O)nc(NC(C)CC)c(C#N)c2C)c1C#N
InChIInChI=1S/C26H26N10O3.C26H36N8O4.C21H26N10O6.C21H25N9O2.C19H27N9O3/c1-6-15(2)31-24-20(11-27)17(4)23(25(32-24)30-13-16(3)37)33-34-26-21(12-28)22(29-5)14-35(26)18-7-9-19(10-8-18)36(38)39;1-5-6-11-34-22-10-8-7-9-21(22)30-26(34)33-32-23-17(2)20(12-27)24(28-13-18(35)15-37-3)31-25(23)29-14-19(36)16-38-4;1-11(32)8-22-18-19(23-9-17(25-18)29(4)10-12(2)33)26-27-21-24-13(3)28-30(21)15-6-5-14(20(34)35)7-16(15)31(36)37;1-13(31)10-23-18-12-25-20(19(26-18)24-11-14(2)32)27-28-21-17(9-22)15(3)29-30(21)16-7-5-4-6-8-16;1-2-28-14-6-4-3-5-13(14)23-19(28)27-26-15-16(20-7-10-29)24-18(22-9-12-31)25-17(15)21-8-11-30/h7-10,14-16,37H,6,13H2,1-4H3,(H2,30,31,32);7-10,18-19,35-36H,5-6,11,13-16H2,1-4H3,(H2,28,29,31);5-7,9,11-12,32-33H,8,10H2,1-4H3,(H,22,25)(H,34,35);4-8,12-14,31-32H,10-11H2,1-3H3,(H2,23,24,26);3-6,29-31H,2,7-12H2,1H3,(H3,20,21,22,24,25)/b34-33+;33-32+;27-26+;28-27+;27-26+
InChIKeyNLXDLIBGGRNRGA-KOTNHMGTSA-N
XLogP15.78
TPSA883.22 Ų
H-Bond Donors21
H-Bond Acceptors60
Rotatable Bonds57
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002430.67
LogP ≤ 515.78
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid
CID 157103413
1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;3,4-dinitrobenzoic acid;4-[(3,4-dinitrophenyl)methyl]morpholine;(3,4-dinitrophenyl)-morpholin-4-ylmethanone;4-(morpholin-4-ylmethyl)benzene-1,2-diamine;5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-amine;4-[[2-(4-nitro-1H-pyrazol-5-yl)-3H-benzimidazol-5-yl]methyl]morpholine
CID 157476368
5-[[2,6-Bis(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-3-methyl-1,2-thiazole-4-carbonitrile;1-[[2,6-bis(2-hydroxypropylamino)-5-[(2-phenyl-1,2,4-triazol-3-yl)diazenyl]pyrimidin-4-yl]amino]propan-2-ol;5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;4-[5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;1-[[5-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)diazenyl]-6-(2-hydroxypropylamino)-4-methyl-2-pyridinyl]amino]propan-2-ol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid;1-[[6-(2-hydroxypropylamino)-5-[(5-isocyano-4-methyl-1,3-thiazol-2-yl)diazenyl]-4-methyl-2-pyridinyl]amino]propan-2-ol
CID 158484262
CID 159482057
CID 159482057
1-[2-[5-(2-Aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-3-pyridinyl]propan-1-one;5-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile;5-[1-tert-butyl-2-[2-(3-methyl-1,2,4-triazol-1-yl)-3-pyridinyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(5-methyl-1,2,4-triazol-1-yl)-3-pyridinyl]benzimidazol-5-yl]pyrimidin-2-amine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-cyanopyridine-3-carboxylate;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate
CID 161448485
N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid
CID 163441213

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid?
The IUPAC name of 5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid (CID 159818325) is 5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid.
What is the SMILES notation for 5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid?
The canonical SMILES for 5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid is CCCCn1c(/N=N/c2c(NCC(O)COC)nc(NCC(O)COC)c(C#N)c2C)nc2ccccc21.CCn1c(/N=N/c2c(NCCO)nc(NCCO)nc2NCCO)nc2ccccc21.Cc1nc(/N=N/c2ncc(N(C)CC(C)O)nc2NCC(C)O)n(-c2ccc(C(=O)O)cc2[N+](=O)[O-])n1.Cc1nn(-c2ccccc2)c(/N=N/c2ncc(NCC(C)O)nc2NCC(C)O)c1C#N.[C-]#[N+]c1cn(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2c(NCC(C)O)nc(NC(C)CC)c(C#N)c2C)c1C#N.
What is the InChIKey of 5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid?
The InChIKey is NLXDLIBGGRNRGA-KOTNHMGTSA-N. The full InChI is InChI=1S/C26H26N10O3.C26H36N8O4.C21H26N10O6.C21H25N9O2.C19H27N9O3/c1-6-15(2)31-24-20(11-27)17(4)23(25(32-24)30-13-16(3)37)33-34-26-21(12-28)22(29-5)14-35(26)18-7-9-19(10-8-18)36(38)39;1-5-6-11-34-22-10-8-7-9-21(22)30-26(34)33-32-23-17(2)20(12-27)24(28-13-18(35)15-37-3)31-25(23)29-14-19(36)16-38-4;1-11(32)8-22-18-19(23-9-17(25-18)29(4)10-12(2)33)26-27-21-24-13(3)28-30(21)15-6-5-14(20(34)35)7-16(15)31(36)37;1-13(31)10-23-18-12-25-20(19(26-18)24-11-14(2)32)27-28-21-17(9-22)15(3)29-30(21)16-7-5-4-6-8-16;1-2-28-14-6-4-3-5-13(14)23-19(28)27-26-15-16(20-7-10-29)24-18(22-9-12-31)25-17(15)21-8-11-30/h7-10,14-16,37H,6,13H2,1-4H3,(H2,30,31,32);7-10,18-19,35-36H,5-6,11,13-16H2,1-4H3,(H2,28,29,31);5-7,9,11-12,32-33H,8,10H2,1-4H3,(H,22,25)(H,34,35);4-8,12-14,31-32H,10-11H2,1-3H3,(H2,23,24,26);3-6,29-31H,2,7-12H2,1H3,(H3,20,21,22,24,25)/b34-33+;33-32+;27-26+;28-27+;27-26+.
What are the key properties of 5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid?
5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid has a molecular weight of 2430.67 g/mol, XLogP of 15.78, 57 rotatable bonds, 21 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(2-hydroxypropylamino)pyrazin-2-yl]diazenyl]-3-methyl-1-phenylpyrazole-4-carbonitrile;2-(butan-2-ylamino)-5-[[3-cyano-4-isocyano-1-(4-nitrophenyl)pyrrol-2-yl]diazenyl]-6-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile;5-[(1-butylbenzimidazol-2-yl)diazenyl]-2,6-bis[(2-hydroxy-3-methoxypropyl)amino]-4-methylpyridine-3-carbonitrile;2-[[5-[(1-ethylbenzimidazol-2-yl)diazenyl]-2,6-bis(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethanol;4-[5-[[3-(2-hydroxypropylamino)-5-[2-hydroxypropyl(methyl)amino]pyrazin-2-yl]diazenyl]-3-methyl-1,2,4-triazol-1-yl]-3-nitrobenzoic acid is sourced from PubChem (CID 159818325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).