6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C119H143F2N25O11S5 — CID 158353289

IUPAC6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(N)=O)nc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(N)c(C)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(C(=CN)/C=N/C)cc3ccncc23)CC1.CN(C)CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.CN1CCN(CCCS(=O)(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)CC1
InChIInChI=1S/C29H35FN6O2S.C25H28FN5O2S.C23H28N4O2S.C22H25N5O3S.C20H27N5O2S/c1-34-12-14-35(15-13-34)9-2-16-39(37,38)36-10-6-26(7-11-36)33-29-19-24(18-23-5-8-32-21-27(23)29)22-3-4-28(30)25(17-22)20-31;1-30(2)11-12-34(32,33)31-9-6-22(7-10-31)29-25-15-20(14-19-5-8-28-17-23(19)25)18-3-4-24(26)21(13-18)16-27;1-3-30(28,29)27-10-7-20(8-11-27)26-23-14-19(13-18-6-9-25-15-21(18)23)17-4-5-22(24)16(2)12-17;1-2-31(29,30)27-9-6-18(7-10-27)26-21-12-17(11-15-5-8-24-14-19(15)21)16-3-4-20(22(23)28)25-13-16;1-3-28(26,27)25-8-5-18(6-9-25)24-20-11-16(17(12-21)13-22-2)10-15-4-7-23-14-19(15)20/h3-5,8,17-19,21,26,33H,2,6-7,9-16H2,1H3;3-5,8,13-15,17,22,29H,6-7,9-12H2,1-2H3;4-6,9,12-15,20,26H,3,7-8,10-11,24H2,1-2H3;3-5,8,11-14,18,26H,2,6-7,9-10H2,1H3,(H2,23,28);4,7,10-14,18,24H,3,5-6,8-9,21H2,1-2H3/b;;;;17-12?,22-13+
InChIKeyWJRZBABNMHMBSB-MKZLSNPHSA-N
MW2297.95 g/mol
LogP16.54
Rot. Bonds32

About 6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 158353289) has the molecular formula C119H143F2N25O11S5 and a molecular weight of 2297.95 g/mol. Its IUPAC name is 6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID158353289
Molecular FormulaC119H143F2N25O11S5
Molecular Weight2297.95 g/mol
Exact Mass2296.00
IUPAC Name6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(N)=O)nc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(N)c(C)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(C(=CN)/C=N/C)cc3ccncc23)CC1.CN(C)CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.CN1CCN(CCCS(=O)(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)CC1
InChIInChI=1S/C29H35FN6O2S.C25H28FN5O2S.C23H28N4O2S.C22H25N5O3S.C20H27N5O2S/c1-34-12-14-35(15-13-34)9-2-16-39(37,38)36-10-6-26(7-11-36)33-29-19-24(18-23-5-8-32-21-27(23)29)22-3-4-28(30)25(17-22)20-31;1-30(2)11-12-34(32,33)31-9-6-22(7-10-31)29-25-15-20(14-19-5-8-28-17-23(19)25)18-3-4-24(26)21(13-18)16-27;1-3-30(28,29)27-10-7-20(8-11-27)26-23-14-19(13-18-6-9-25-15-21(18)23)17-4-5-22(24)16(2)12-17;1-2-31(29,30)27-9-6-18(7-10-27)26-21-12-17(11-15-5-8-24-14-19(15)21)16-3-4-20(22(23)28)25-13-16;1-3-28(26,27)25-8-5-18(6-9-25)24-20-11-16(17(12-21)13-22-2)10-15-4-7-23-14-19(15)20/h3-5,8,17-19,21,26,33H,2,6-7,9-16H2,1H3;3-5,8,13-15,17,22,29H,6-7,9-12H2,1-2H3;4-6,9,12-15,20,26H,3,7-8,10-11,24H2,1-2H3;3-5,8,11-14,18,26H,2,6-7,9-10H2,1H3,(H2,23,28);4,7,10-14,18,24H,3,5-6,8-9,21H2,1-2H3/b;;;;17-12?,22-13+
InChIKeyWJRZBABNMHMBSB-MKZLSNPHSA-N
XLogP16.54
TPSA489.18 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002297.95
LogP ≤ 516.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile with MolForge

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Related Compounds

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-[9-[6-ethenyl-5-[(Z)-prop-1-enyl]pyridin-3-yl]-2-oxo-4-[5-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]naphthalen-1-yl]benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 144127566
N-(1-acetyl-6-benzyl-3,4-dihydro-2H-quinolin-4-yl)-3-(4-acetyl-2,6-dimethylphenyl)-2-aminopropanamide;N-(1-acetyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl)-2-amino-3-(2,4,6-trimethylphenyl)propanamide;N-[1-acetyl-6-[[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(2,4,6-trimethylphenyl)propanamide;2-amino-N-(7-benzyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl)-3-(2,4,6-trimethylphenyl)propanamide;2-amino-N-(6-benzylquinolin-4-yl)-3-(2,4,6-trimethylphenyl)propanamide;2-amino-N-(6-phenyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(2,4,6-trimethylphenyl)propanamide
CID 158300406
6-[acetyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-[butyl(methyl)amino]-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-cyclopropyl-4-(methylamino)-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;4-methyl-6-(methylamino)-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;4-methyl-6-[methyl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide
CID 160457809
5-[4-[[6-(3-Cyano-4-fluorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[4-[[6-(3-fluorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-pyridin-3-ylmethanone;2-fluoro-5-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 160747064
N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]methanesulfonamide;N-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]propyl]methanesulfonamide;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 161809718
5-[8-[(1-Ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide
CID 59534875
5-[8-[[1-(Cyclobutylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-oxopropylsulfonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile
CID 157051040
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-[3-(1,6-naphthyridin-5-yl)phenyl]benzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzamide
CID 157060016
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
6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[3-ethanimidoyl-4-(methylamino)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-[4-(ethylamino)-3-methanimidoylphenyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 157422075
4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinolin-2-ylphenyl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide;4-(1,1-dioxothiazinan-2-yl)-N-[3-(1,6-naphthyridin-5-yl)phenyl]benzamide;4-(1,1-dioxothiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide
CID 157422841

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 158353289) is 6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(N)=O)nc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(N)c(C)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(C(=CN)/C=N/C)cc3ccncc23)CC1.CN(C)CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.CN1CCN(CCCS(=O)(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)CC1.
What is the InChIKey of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is WJRZBABNMHMBSB-MKZLSNPHSA-N. The full InChI is InChI=1S/C29H35FN6O2S.C25H28FN5O2S.C23H28N4O2S.C22H25N5O3S.C20H27N5O2S/c1-34-12-14-35(15-13-34)9-2-16-39(37,38)36-10-6-26(7-11-36)33-29-19-24(18-23-5-8-32-21-27(23)29)22-3-4-28(30)25(17-22)20-31;1-30(2)11-12-34(32,33)31-9-6-22(7-10-31)29-25-15-20(14-19-5-8-28-17-23(19)25)18-3-4-24(26)21(13-18)16-27;1-3-30(28,29)27-10-7-20(8-11-27)26-23-14-19(13-18-6-9-25-15-21(18)23)17-4-5-22(24)16(2)12-17;1-2-31(29,30)27-9-6-18(7-10-27)26-21-12-17(11-15-5-8-24-14-19(15)21)16-3-4-20(22(23)28)25-13-16;1-3-28(26,27)25-8-5-18(6-9-25)24-20-11-16(17(12-21)13-22-2)10-15-4-7-23-14-19(15)20/h3-5,8,17-19,21,26,33H,2,6-7,9-16H2,1H3;3-5,8,13-15,17,22,29H,6-7,9-12H2,1-2H3;4-6,9,12-15,20,26H,3,7-8,10-11,24H2,1-2H3;3-5,8,11-14,18,26H,2,6-7,9-10H2,1H3,(H2,23,28);4,7,10-14,18,24H,3,5-6,8-9,21H2,1-2H3/b;;;;17-12?,22-13+.
What are the key properties of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 2297.95 g/mol, XLogP of 16.54, 32 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-3-methyliminoprop-1-en-2-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(4-amino-3-methylphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide;2-fluoro-5-[8-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 158353289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).