2-amino-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C131H126F3N23O7S2 — CID 157079334

IUPAC2-amino-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(N)c(C#N)c3)cc3ccncc23)CC1.CN(C)c1cccc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(F)c3)cc3ccncc23)CC1.Cc1cc(C)c(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)cn1.Cc1ccc(C(=O)N2CCC(Nc3cc(-c4cc(F)cc(C#N)c4)cc4ccncc34)CC2)cn1
InChIInChI=1S/C30H29N5O.C29H27N5O.C28H24FN5O.C23H25N5O2S.C21H21F2N3O2S/c1-34(2)27-8-4-7-24(17-27)30(36)35-13-10-26(11-14-35)33-29-18-25(16-23-9-12-32-20-28(23)29)22-6-3-5-21(15-22)19-31;1-19-12-20(2)32-18-26(19)29(35)34-10-7-25(8-11-34)33-28-15-24(14-23-6-9-31-17-27(23)28)22-5-3-4-21(13-22)16-30;1-18-2-3-21(16-32-18)28(35)34-8-5-25(6-9-34)33-27-14-23(12-20-4-7-31-17-26(20)27)22-10-19(15-30)11-24(29)13-22;1-2-31(29,30)28-9-6-20(7-10-28)27-23-13-18(12-17-5-8-26-15-21(17)23)16-3-4-22(25)19(11-16)14-24;1-29(27,28)26-8-5-17(6-9-26)25-21-12-16(10-15-4-7-24-13-18(15)21)14-2-3-19(22)20(23)11-14/h3-9,12,15-18,20,26,33H,10-11,13-14H2,1-2H3;3-6,9,12-15,17-18,25,33H,7-8,10-11H2,1-2H3;2-4,7,10-14,16-17,25,33H,5-6,8-9H2,1H3;3-5,8,11-13,15,20,27H,2,6-7,9-10,25H2,1H3;2-4,7,10-13,17,25H,5-6,8-9H2,1H3
InChIKeyADIOYAIHPBACSX-UHFFFAOYSA-N
MW2255.73 g/mol
LogP23.99
Rot. Bonds22

About 2-amino-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

2-amino-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 157079334) has the molecular formula C131H126F3N23O7S2 and a molecular weight of 2255.73 g/mol. Its IUPAC name is 2-amino-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID157079334
Molecular FormulaC131H126F3N23O7S2
Molecular Weight2255.73 g/mol
Exact Mass2253.96
IUPAC Name2-amino-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(N)c(C#N)c3)cc3ccncc23)CC1.CN(C)c1cccc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(F)c3)cc3ccncc23)CC1.Cc1cc(C)c(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)cn1.Cc1ccc(C(=O)N2CCC(Nc3cc(-c4cc(F)cc(C#N)c4)cc4ccncc34)CC2)cn1
InChIInChI=1S/C30H29N5O.C29H27N5O.C28H24FN5O.C23H25N5O2S.C21H21F2N3O2S/c1-34(2)27-8-4-7-24(17-27)30(36)35-13-10-26(11-14-35)33-29-18-25(16-23-9-12-32-20-28(23)29)22-6-3-5-21(15-22)19-31;1-19-12-20(2)32-18-26(19)29(35)34-10-7-25(8-11-34)33-28-15-24(14-23-6-9-31-17-27(23)28)22-5-3-4-21(13-22)16-30;1-18-2-3-21(16-32-18)28(35)34-8-5-25(6-9-34)33-27-14-23(12-20-4-7-31-17-26(20)27)22-10-19(15-30)11-24(29)13-22;1-2-31(29,30)28-9-6-20(7-10-28)27-23-13-18(12-17-5-8-26-15-21(17)23)16-3-4-22(25)19(11-16)14-24;1-29(27,28)26-8-5-17(6-9-26)25-21-12-16(10-15-4-7-24-13-18(15)21)14-2-3-19(22)20(23)11-14/h3-9,12,15-18,20,26,33H,10-11,13-14H2,1-2H3;3-6,9,12-15,17-18,25,33H,7-8,10-11H2,1-2H3;2-4,7,10-14,16-17,25,33H,5-6,8-9H2,1H3;3-5,8,11-13,15,20,27H,2,6-7,9-10,25H2,1H3;2-4,7,10-13,17,25H,5-6,8-9H2,1H3
InChIKeyADIOYAIHPBACSX-UHFFFAOYSA-N
XLogP23.99
TPSA410.49 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002255.73
LogP ≤ 523.99
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-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile with MolForge

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Related Compounds

N-(1-Methylpiperidin-4-yl)-4'-(2-oxo-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-1(2H)-yl)-2'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxamide
CID 53308041
4-[3-(4-Aminopiperidine-1-carbonyl)-6-(4-methylphenyl)-1-[(4-methylphenyl)methylsulfonyl]indol-5-yl]benzonitrile
CID 172442493
ethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 10233859
ethanesulfonic acid;N-(1-pyridin-2-ylethyl)-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 10283066
3-[8-[[1-[6-(Trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59534702
5-[4-[[6-(3-Cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile
CID 59534877
2-Fluoro-4-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59534978
5-[4-[[6-(3-Cyano-5-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile
CID 59535047
3-Fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59535095
2-Fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59535184
4-[(3S)-3-methyl-4-(8-methylquinoline-7-carbonyl)piperazin-1-yl]sulfonylbenzonitrile;(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 90450337
4-[4-[2-Oxo-4-[3-[2-oxo-1-[4-(1,2,3,6-tetrahydropyridin-4-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]quinolin-6-yl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide
CID 123807972

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 2-amino-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 157079334) is 2-amino-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 2-amino-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 2-amino-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(N)c(C#N)c3)cc3ccncc23)CC1.CN(C)c1cccc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(F)c3)cc3ccncc23)CC1.Cc1cc(C)c(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)cn1.Cc1ccc(C(=O)N2CCC(Nc3cc(-c4cc(F)cc(C#N)c4)cc4ccncc34)CC2)cn1.
What is the InChIKey of 2-amino-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is ADIOYAIHPBACSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O.C29H27N5O.C28H24FN5O.C23H25N5O2S.C21H21F2N3O2S/c1-34(2)27-8-4-7-24(17-27)30(36)35-13-10-26(11-14-35)33-29-18-25(16-23-9-12-32-20-28(23)29)22-6-3-5-21(15-22)19-31;1-19-12-20(2)32-18-26(19)29(35)34-10-7-25(8-11-34)33-28-15-24(14-23-6-9-31-17-27(23)28)22-5-3-4-21(13-22)16-30;1-18-2-3-21(16-32-18)28(35)34-8-5-25(6-9-34)33-27-14-23(12-20-4-7-31-17-26(20)27)22-10-19(15-30)11-24(29)13-22;1-2-31(29,30)28-9-6-20(7-10-28)27-23-13-18(12-17-5-8-26-15-21(17)23)16-3-4-22(25)19(11-16)14-24;1-29(27,28)26-8-5-17(6-9-26)25-21-12-16(10-15-4-7-24-13-18(15)21)14-2-3-19(22)20(23)11-14/h3-9,12,15-18,20,26,33H,10-11,13-14H2,1-2H3;3-6,9,12-15,17-18,25,33H,7-8,10-11H2,1-2H3;2-4,7,10-14,16-17,25,33H,5-6,8-9H2,1H3;3-5,8,11-13,15,20,27H,2,6-7,9-10,25H2,1H3;2-4,7,10-13,17,25H,5-6,8-9H2,1H3.
What are the key properties of 2-amino-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
2-amino-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 2255.73 g/mol, XLogP of 23.99, 22 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-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(3,4-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[[1-[3-(dimethylamino)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 157079334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).