3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C125H105FN30O10 — CID 159187018

IUPAC3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCNC(=O)Nc1cc2cc(-c3ccccc3C)c(F)c(N)c2cn1.CNC(=O)c1ccc(C)c(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c1.Cn1c(=O)n(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c2ccccc21.N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(N3C(=O)Cc4ccccc43)cc(N)c2cn1.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cc[nH]c3)cc(N)c2cn1.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(N3C(=O)Cc4ccccc43)cc(N)c2cn1
InChIInChI=1S/C23H21N5O2.C22H18N6O2.2C22H17N5O2.C18H17FN4O.C18H15N5O/c1-12-3-4-13(22(29)26-2)6-17(12)14-5-15-9-21(27-11-19(15)20(25)8-14)28-23(30)18-7-16(18)10-24;1-27-18-4-2-3-5-19(18)28(22(27)30)14-6-12-8-20(25-11-16(12)17(24)9-14)26-21(29)15-7-13(15)10-23;2*23-10-14-6-16(14)22(29)26-20-7-13-5-15(9-18(24)17(13)11-25-20)27-19-4-2-1-3-12(19)8-21(27)28;1-10-5-3-4-6-12(10)13-7-11-8-15(23-18(24)21-2)22-9-14(11)17(20)16(13)19;19-7-13-4-14(13)18(24)23-17-6-12-3-11(10-1-2-21-8-10)5-16(20)15(12)9-22-17/h3-6,8-9,11,16,18H,7,25H2,1-2H3,(H,26,29)(H,27,28,30);2-6,8-9,11,13,15H,7,24H2,1H3,(H,25,26,29);2*1-5,7,9,11,14,16H,6,8,24H2,(H,25,26,29);3-9H,20H2,1-2H3,(H2,21,22,23,24);1-3,5-6,8-9,13-14,21H,4,20H2,(H,22,23,24)/t16-,18+;13-,15+;2*14-,16+;;13-,14+/m1110.1/s1
InChIKeyKNPQPKYCGSKMMG-AHSDFISLSA-N
MW2206.41 g/mol
LogP18.67
Rot. Bonds18

About 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 159187018) has the molecular formula C125H105FN30O10 and a molecular weight of 2206.41 g/mol. Its IUPAC name is 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Name3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID159187018
Molecular FormulaC125H105FN30O10
Molecular Weight2206.41 g/mol
Exact Mass2204.86
IUPAC Name3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCNC(=O)Nc1cc2cc(-c3ccccc3C)c(F)c(N)c2cn1.CNC(=O)c1ccc(C)c(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c1.Cn1c(=O)n(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c2ccccc21.N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(N3C(=O)Cc4ccccc43)cc(N)c2cn1.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cc[nH]c3)cc(N)c2cn1.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(N3C(=O)Cc4ccccc43)cc(N)c2cn1
InChIInChI=1S/C23H21N5O2.C22H18N6O2.2C22H17N5O2.C18H17FN4O.C18H15N5O/c1-12-3-4-13(22(29)26-2)6-17(12)14-5-15-9-21(27-11-19(15)20(25)8-14)28-23(30)18-7-16(18)10-24;1-27-18-4-2-3-5-19(18)28(22(27)30)14-6-12-8-20(25-11-16(12)17(24)9-14)26-21(29)15-7-13(15)10-23;2*23-10-14-6-16(14)22(29)26-20-7-13-5-15(9-18(24)17(13)11-25-20)27-19-4-2-1-3-12(19)8-21(27)28;1-10-5-3-4-6-12(10)13-7-11-8-15(23-18(24)21-2)22-9-14(11)17(20)16(13)19;19-7-13-4-14(13)18(24)23-17-6-12-3-11(10-1-2-21-8-10)5-16(20)15(12)9-22-17/h3-6,8-9,11,16,18H,7,25H2,1-2H3,(H,26,29)(H,27,28,30);2-6,8-9,11,13,15H,7,24H2,1H3,(H,25,26,29);2*1-5,7,9,11,14,16H,6,8,24H2,(H,25,26,29);3-9H,20H2,1-2H3,(H2,21,22,23,24);1-3,5-6,8-9,13-14,21H,4,20H2,(H,22,23,24)/t16-,18+;13-,15+;2*14-,16+;;13-,14+/m1110.1/s1
InChIKeyKNPQPKYCGSKMMG-AHSDFISLSA-N
XLogP18.67
TPSA651.48 Ų
H-Bond Donors15
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002206.41
LogP ≤ 518.67
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

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Related Compounds

5-(3,3-dimethyl-2-oxo-1-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)-N-(5-ethynyl-2-pyridinyl)-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-phenyl-2-(trifluoromethyl)benzamide;bis(5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-3-yl-2-(trifluoromethyl)benzamide)
CID 157054447
5-[8-amino-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(2-methylindazol-4-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(1-methyl-4-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(2-methylphenyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide;N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 157084517
5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-N-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-2-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-3-yl-2-(trifluoromethyl)benzamide;N-(4-methylphenyl)-5-(2-oxo-1-pyrimidin-2-yl-3H-benzimidazol-4-yl)-2-(trifluoromethyl)benzamide
CID 157126353
5-[8-amino-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(6-methylimidazo[1,2-a]pyridin-7-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 157129293
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 157294126
5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;bis(5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-3-yl-2-(trifluoromethyl)benzamide);5-[3,3-dimethyl-2-oxo-1-(pyrimidin-2-ylmethyl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
CID 157493857
5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-N-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)pyridine-3-carboxamide;3-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-fluoro-6-methyl-N-(4-methylphenyl)benzamide;N-(4-methylphenyl)-5-(2-oxo-1-pyrimidin-2-yl-3H-benzimidazol-4-yl)-2-(trifluoromethyl)benzamide
CID 157556872
CID 157708815
CID 157708815
5-(3,3-dimethyl-2-oxo-1-pyrazin-2-ylindol-4-yl)-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylindol-4-yl)-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-4-ylindol-4-yl)-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
CID 157789886
5-[8-amino-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-N,1-dimethylpyrazole-3-carboxamide;N-[8-amino-7-cyano-6-(2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(2-ethylphenyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)acetamide;N-[8-amino-6-(6-methylimidazo[1,2-a]pyridin-7-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;N-[8-amino-6-[5-(trifluoromethyl)-2H-pyrrol-4-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 157846066
5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-3-yl-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-pyridin-4-yl-2-(trifluoromethyl)benzamide;5-[1-(1H-imidazol-5-yl)-3,3-dimethyl-2-oxoindol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
CID 157923825
N-(1-acetyl-3,3-dimethyl-2H-indol-5-yl)-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;1-methyl-3-[2-methyl-5-[7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)urea
CID 158443867

Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 159187018) is 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CNC(=O)Nc1cc2cc(-c3ccccc3C)c(F)c(N)c2cn1.CNC(=O)c1ccc(C)c(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c1.Cn1c(=O)n(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)c2ccccc21.N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(N3C(=O)Cc4ccccc43)cc(N)c2cn1.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cc[nH]c3)cc(N)c2cn1.N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(N3C(=O)Cc4ccccc43)cc(N)c2cn1.
What is the InChIKey of 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is KNPQPKYCGSKMMG-AHSDFISLSA-N. The full InChI is InChI=1S/C23H21N5O2.C22H18N6O2.2C22H17N5O2.C18H17FN4O.C18H15N5O/c1-12-3-4-13(22(29)26-2)6-17(12)14-5-15-9-21(27-11-19(15)20(25)8-14)28-23(30)18-7-16(18)10-24;1-27-18-4-2-3-5-19(18)28(22(27)30)14-6-12-8-20(25-11-16(12)17(24)9-14)26-21(29)15-7-13(15)10-23;2*23-10-14-6-16(14)22(29)26-20-7-13-5-15(9-18(24)17(13)11-25-20)27-19-4-2-1-3-12(19)8-21(27)28;1-10-5-3-4-6-12(10)13-7-11-8-15(23-18(24)21-2)22-9-14(11)17(20)16(13)19;19-7-13-4-14(13)18(24)23-17-6-12-3-11(10-1-2-21-8-10)5-16(20)15(12)9-22-17/h3-6,8-9,11,16,18H,7,25H2,1-2H3,(H,26,29)(H,27,28,30);2-6,8-9,11,13,15H,7,24H2,1H3,(H,25,26,29);2*1-5,7,9,11,14,16H,6,8,24H2,(H,25,26,29);3-9H,20H2,1-2H3,(H2,21,22,23,24);1-3,5-6,8-9,13-14,21H,4,20H2,(H,22,23,24)/t16-,18+;13-,15+;2*14-,16+;;13-,14+/m1110.1/s1.
What are the key properties of 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 2206.41 g/mol, XLogP of 18.67, 18 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-3-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]isoquinolin-6-yl]-N,4-dimethylbenzamide;1-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-3-methylurea;cis-(1S,2S)-N-[8-amino-6-(3-methyl-2-oxobenzimidazol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-oxo-3H-indol-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1H-pyrrol-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 159187018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).