2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C128H131F2N21O9S3 — CID 159111215

IUPAC2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESC/C(F)=C\C(C#N)=C/Cc1cc(NC2CCN(C(=O)C3CC3)CC2)c2cnccc2c1.C=C(F)/C=C(\C=C\C#N)c1cc(NC2CCN(S(=O)(=O)C3CC3)CC2)c2cnccc2c1.COc1cccc(S(=O)(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1.N#CCCc1cccc(-c2cc(NC3CCN(C(=O)C4CC4)CC3)c3cnccc3c2)c1.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)ccc1N
InChIInChI=1S/C28H26N4O3S.C27H28N4O.C25H27FN4O.C24H25FN4O2S.C24H25N5O2S/c1-35-25-6-3-7-26(17-25)36(33,34)32-12-9-24(10-13-32)31-28-16-23(15-22-8-11-30-19-27(22)28)21-5-2-4-20(14-21)18-29;28-11-2-4-19-3-1-5-21(15-19)23-16-22-8-12-29-18-25(22)26(17-23)30-24-9-13-31(14-10-24)27(32)20-6-7-20;1-17(26)12-19(15-27)3-2-18-13-21-6-9-28-16-23(21)24(14-18)29-22-7-10-30(11-8-22)25(31)20-4-5-20;1-17(25)13-18(3-2-9-26)20-14-19-6-10-27-16-23(19)24(15-20)28-21-7-11-29(12-8-21)32(30,31)22-4-5-22;25-14-19-11-16(1-4-23(19)26)18-12-17-5-8-27-15-22(17)24(13-18)28-20-6-9-29(10-7-20)32(30,31)21-2-3-21/h2-8,11,14-17,19,24,31H,9-10,12-13H2,1H3;1,3,5,8,12,15-18,20,24,30H,2,4,6-7,9-10,13-14H2;3,6,9,12-14,16,20,22,29H,2,4-5,7-8,10-11H2,1H3;2-3,6,10,13-16,21-22,28H,1,4-5,7-8,11-12H2;1,4-5,8,11-13,15,20-21,28H,2-3,6-7,9-10,26H2/b;;17-12+,19-3+;3-2+,18-13+;
InChIKeyKENBOIGLDOPCPS-DLLWWQTNSA-N
MW2241.79 g/mol
LogP23.41
Rot. Bonds30

About 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 159111215) has the molecular formula C128H131F2N21O9S3 and a molecular weight of 2241.79 g/mol. Its IUPAC name is 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID159111215
Molecular FormulaC128H131F2N21O9S3
Molecular Weight2241.79 g/mol
Exact Mass2239.96
IUPAC Name2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESC/C(F)=C\C(C#N)=C/Cc1cc(NC2CCN(C(=O)C3CC3)CC2)c2cnccc2c1.C=C(F)/C=C(\C=C\C#N)c1cc(NC2CCN(S(=O)(=O)C3CC3)CC2)c2cnccc2c1.COc1cccc(S(=O)(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1.N#CCCc1cccc(-c2cc(NC3CCN(C(=O)C4CC4)CC3)c3cnccc3c2)c1.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)ccc1N
InChIInChI=1S/C28H26N4O3S.C27H28N4O.C25H27FN4O.C24H25FN4O2S.C24H25N5O2S/c1-35-25-6-3-7-26(17-25)36(33,34)32-12-9-24(10-13-32)31-28-16-23(15-22-8-11-30-19-27(22)28)21-5-2-4-20(14-21)18-29;28-11-2-4-19-3-1-5-21(15-19)23-16-22-8-12-29-18-25(22)26(17-23)30-24-9-13-31(14-10-24)27(32)20-6-7-20;1-17(26)12-19(15-27)3-2-18-13-21-6-9-28-16-23(21)24(14-18)29-22-7-10-30(11-8-22)25(31)20-4-5-20;1-17(25)13-18(3-2-9-26)20-14-19-6-10-27-16-23(19)24(15-20)28-21-7-11-29(12-8-21)32(30,31)22-4-5-22;25-14-19-11-16(1-4-23(19)26)18-12-17-5-8-27-15-22(17)24(13-18)28-20-6-9-29(10-7-20)32(30,31)21-2-3-21/h2-8,11,14-17,19,24,31H,9-10,12-13H2,1H3;1,3,5,8,12,15-18,20,24,30H,2,4,6-7,9-10,13-14H2;3,6,9,12-14,16,20,22,29H,2,4-5,7-8,10-11H2,1H3;2-3,6,10,13-16,21-22,28H,1,4-5,7-8,11-12H2;1,4-5,8,11-13,15,20-21,28H,2-3,6-7,9-10,26H2/b;;17-12+,19-3+;3-2+,18-13+;
InChIKeyKENBOIGLDOPCPS-DLLWWQTNSA-N
XLogP23.41
TPSA431.56 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002241.79
LogP ≤ 523.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile with MolForge

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Related Compounds

4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile
CID 158590903
4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;N-[3-[[6-(3,4-dimethoxyphenyl)isoquinolin-8-yl]amino]propyl]-N-ethylethanesulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile
CID 158739888
N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]methanesulfonamide;N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine;2-fluoro-5-[8-[(1-propylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 159447389
5-[8-[[1-(3-Cyanopropylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile;3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-(trifluoromethyl)benzonitrile
CID 160125319
5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;3-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 157147204
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(4-fluorophenyl)isoquinolin-8-amine;(Z,2E)-2-ethylidene-3-methyl-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pent-3-enenitrile;N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;6-(3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;2-methyl-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 157223912
5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[(3E,5E)-7-methoxyhepta-1,3,5-trien-4-yl]isoquinolin-8-amine;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 157514872
6-(2-ethyl-4-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-fluoro-5-methyl-3-pyridinyl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[6-(fluoromethyl)-3-pyridinyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-methyl-1,2-thiazol-5-yl)isoquinolin-8-amine;2-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile
CID 157620397
5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;bis(N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine);6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 157727461
2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 157789863
4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;5-[8-[[1-[3-(dimethylamino)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 157829821
5-[8-[(1-butylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[[1-(cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-[3-(methoxymethyl)phenyl]isoquinolin-8-amine;6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 158259370

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 159111215) is 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is C/C(F)=C\C(C#N)=C/Cc1cc(NC2CCN(C(=O)C3CC3)CC2)c2cnccc2c1.C=C(F)/C=C(\C=C\C#N)c1cc(NC2CCN(S(=O)(=O)C3CC3)CC2)c2cnccc2c1.COc1cccc(S(=O)(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1.N#CCCc1cccc(-c2cc(NC3CCN(C(=O)C4CC4)CC3)c3cnccc3c2)c1.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)ccc1N.
What is the InChIKey of 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is KENBOIGLDOPCPS-DLLWWQTNSA-N. The full InChI is InChI=1S/C28H26N4O3S.C27H28N4O.C25H27FN4O.C24H25FN4O2S.C24H25N5O2S/c1-35-25-6-3-7-26(17-25)36(33,34)32-12-9-24(10-13-32)31-28-16-23(15-22-8-11-30-19-27(22)28)21-5-2-4-20(14-21)18-29;28-11-2-4-19-3-1-5-21(15-19)23-16-22-8-12-29-18-25(22)26(17-23)30-24-9-13-31(14-10-24)27(32)20-6-7-20;1-17(26)12-19(15-27)3-2-18-13-21-6-9-28-16-23(21)24(14-18)29-22-7-10-30(11-8-22)25(31)20-4-5-20;1-17(25)13-18(3-2-9-26)20-14-19-6-10-27-16-23(19)24(15-20)28-21-7-11-29(12-8-21)32(30,31)22-4-5-22;25-14-19-11-16(1-4-23(19)26)18-12-17-5-8-27-15-22(17)24(13-18)28-20-6-9-29(10-7-20)32(30,31)21-2-3-21/h2-8,11,14-17,19,24,31H,9-10,12-13H2,1H3;1,3,5,8,12,15-18,20,24,30H,2,4,6-7,9-10,13-14H2;3,6,9,12-14,16,20,22,29H,2,4-5,7-8,10-11H2,1H3;2-3,6,10,13-16,21-22,28H,1,4-5,7-8,11-12H2;1,4-5,8,11-13,15,20-21,28H,2-3,6-7,9-10,26H2/b;;17-12+,19-3+;3-2+,18-13+;.
What are the key properties of 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 2241.79 g/mol, XLogP of 23.41, 30 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;(2E,4E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-6-fluorohepta-2,4,6-trienenitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 159111215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).