2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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

C128H125F2N21O9S3 — CID 159876004

IUPAC2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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
SMILESCOc1cccc(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.N#Cc1cc(F)cc(-c2cc(NC3CCN(C(=O)C4CC4)CC3)c3cnccc3c2)c1.N#Cc1cc(F)cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C28H26N4O3S.C27H28N4O.C25H23FN4O.C24H23FN4O2S.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;26-21-10-16(14-27)9-19(12-21)20-11-18-3-6-28-15-23(18)24(13-20)29-22-4-7-30(8-5-22)25(31)17-1-2-17;25-20-10-16(14-26)9-18(12-20)19-11-17-3-6-27-15-23(17)24(13-19)28-21-4-7-29(8-5-21)32(30,31)22-1-2-22;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;3,6,9-13,15,17,22,29H,1-2,4-5,7-8H2;3,6,9-13,15,21-22,28H,1-2,4-5,7-8H2;1,4-5,8,11-13,15,20-21,28H,2-3,6-7,9-10,26H2
InChIKeyNSXLJMYBWIHAHE-UHFFFAOYSA-N
MW2235.74 g/mol
LogP22.95
Rot. Bonds26

About 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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

2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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 (PubChem CID 159876004) has the molecular formula C128H125F2N21O9S3 and a molecular weight of 2235.74 g/mol. Its IUPAC name is 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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.

Molecular Properties

Compound Name2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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
PubChem CID159876004
Molecular FormulaC128H125F2N21O9S3
Molecular Weight2235.74 g/mol
Exact Mass2233.91
IUPAC Name2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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
SMILESCOc1cccc(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.N#Cc1cc(F)cc(-c2cc(NC3CCN(C(=O)C4CC4)CC3)c3cnccc3c2)c1.N#Cc1cc(F)cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C28H26N4O3S.C27H28N4O.C25H23FN4O.C24H23FN4O2S.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;26-21-10-16(14-27)9-19(12-21)20-11-18-3-6-28-15-23(18)24(13-20)29-22-4-7-30(8-5-22)25(31)17-1-2-17;25-20-10-16(14-26)9-18(12-20)19-11-17-3-6-27-15-23(17)24(13-19)28-21-4-7-29(8-5-21)32(30,31)22-1-2-22;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;3,6,9-13,15,17,22,29H,1-2,4-5,7-8H2;3,6,9-13,15,21-22,28H,1-2,4-5,7-8H2;1,4-5,8,11-13,15,20-21,28H,2-3,6-7,9-10,26H2
InChIKeyNSXLJMYBWIHAHE-UHFFFAOYSA-N
XLogP22.95
TPSA431.56 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002235.74
LogP ≤ 522.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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 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;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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?
The IUPAC name of 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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 159876004) is 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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.
What is the SMILES notation for 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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?
The canonical SMILES for 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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 is 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.N#Cc1cc(F)cc(-c2cc(NC3CCN(C(=O)C4CC4)CC3)c3cnccc3c2)c1.N#Cc1cc(F)cc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)c1.
What is the InChIKey of 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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?
The InChIKey is NSXLJMYBWIHAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S.C27H28N4O.C25H23FN4O.C24H23FN4O2S.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;26-21-10-16(14-27)9-19(12-21)20-11-18-3-6-28-15-23(18)24(13-20)29-22-4-7-30(8-5-22)25(31)17-1-2-17;25-20-10-16(14-26)9-18(12-20)19-11-17-3-6-27-15-23(17)24(13-19)28-21-4-7-29(8-5-21)32(30,31)22-1-2-22;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;3,6,9-13,15,17,22,29H,1-2,4-5,7-8H2;3,6,9-13,15,21-22,28H,1-2,4-5,7-8H2;1,4-5,8,11-13,15,20-21,28H,2-3,6-7,9-10,26H2.
What are the key properties of 2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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?
2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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 has a molecular weight of 2235.74 g/mol, XLogP of 22.95, 26 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;3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;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 is sourced from PubChem (CID 159876004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).