3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one

C129H152Cl5N25O7S5 — CID 167535069

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one
SMILESCC(C)N1CCN(CCCNCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CN(C)CCOc1ccc(CNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.CN1CCN(CCCNCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)CC1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCC4CCN(c5ccncc5)CC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCCN4CCCC4=O)s3)ccc12
InChIInChI=1S/C28H30ClN5OS.C28H31ClN4O2S.C26H35ClN6OS.C24H31ClN6OS.C23H25ClN4O2S/c29-24-16-26(25(35)4-2-19-1-3-23-21(15-19)5-12-33-28(23)30)36-27(24)18-32-17-20-8-13-34(14-9-20)22-6-10-31-11-7-22;1-33(2)13-14-35-22-7-3-20(4-8-22)17-31-18-27-24(29)16-26(36-27)25(34)10-6-19-5-9-23-21(15-19)11-12-32-28(23)30;1-18(2)33-12-10-32(11-13-33)9-3-7-29-17-24-22(27)15-23(35-24)26(34)31-16-19-4-5-21-20(14-19)6-8-30-25(21)28;1-30-9-11-31(12-10-30)8-2-6-27-16-22-20(25)14-21(33-22)24(32)29-15-17-3-4-19-18(13-17)5-7-28-23(19)26;24-18-13-20(31-21(18)14-26-9-11-28-10-1-2-22(28)30)19(29)6-4-15-3-5-17-16(12-15)7-8-27-23(17)25/h1,3,5-7,10-12,15-16,20,32H,2,4,8-9,13-14,17-18H2,(H2,30,33);3-5,7-9,11-12,15-16,31H,6,10,13-14,17-18H2,1-2H3,(H2,30,32);4-6,8,14-15,18,29H,3,7,9-13,16-17H2,1-2H3,(H2,28,30)(H,31,34);3-5,7,13-14,27H,2,6,8-12,15-16H2,1H3,(H2,26,28)(H,29,32);3,5,7-8,12-13,26H,1-2,4,6,9-11,14H2,(H2,25,27)
InChIKeyALOGTIOWWIDFGI-UHFFFAOYSA-N
MW2502.40 g/mol
LogP22.54
Rot. Bonds49

About 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one (PubChem CID 167535069) has the molecular formula C129H152Cl5N25O7S5 and a molecular weight of 2502.40 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one
PubChem CID167535069
Molecular FormulaC129H152Cl5N25O7S5
Molecular Weight2502.40 g/mol
Exact Mass2497.94
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one
SMILESCC(C)N1CCN(CCCNCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CN(C)CCOc1ccc(CNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.CN1CCN(CCCNCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)CC1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCC4CCN(c5ccncc5)CC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCCN4CCCC4=O)s3)ccc12
InChIInChI=1S/C28H30ClN5OS.C28H31ClN4O2S.C26H35ClN6OS.C24H31ClN6OS.C23H25ClN4O2S/c29-24-16-26(25(35)4-2-19-1-3-23-21(15-19)5-12-33-28(23)30)36-27(24)18-32-17-20-8-13-34(14-9-20)22-6-10-31-11-7-22;1-33(2)13-14-35-22-7-3-20(4-8-22)17-31-18-27-24(29)16-26(36-27)25(34)10-6-19-5-9-23-21(15-19)11-12-32-28(23)30;1-18(2)33-12-10-32(11-13-33)9-3-7-29-17-24-22(27)15-23(35-24)26(34)31-16-19-4-5-21-20(14-19)6-8-30-25(21)28;1-30-9-11-31(12-10-30)8-2-6-27-16-22-20(25)14-21(33-22)24(32)29-15-17-3-4-19-18(13-17)5-7-28-23(19)26;24-18-13-20(31-21(18)14-26-9-11-28-10-1-2-22(28)30)19(29)6-4-15-3-5-17-16(12-15)7-8-27-23(17)25/h1,3,5-7,10-12,15-16,20,32H,2,4,8-9,13-14,17-18H2,(H2,30,33);3-5,7-9,11-12,15-16,31H,6,10,13-14,17-18H2,1-2H3,(H2,30,32);4-6,8,14-15,18,29H,3,7,9-13,16-17H2,1-2H3,(H2,28,30)(H,31,34);3-5,7,13-14,27H,2,6,8-12,15-16H2,1H3,(H2,26,28)(H,29,32);3,5,7-8,12-13,26H,1-2,4,6,9-11,14H2,(H2,25,27)
InChIKeyALOGTIOWWIDFGI-UHFFFAOYSA-N
XLogP22.54
TPSA425.98 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds49
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002502.40
LogP ≤ 522.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one with MolForge

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Related Compounds

2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-chlorophenyl)propanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-2,5-dicarboxylic acid;2-[1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid
CID 157303870
(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
CID 157497528
(E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide
CID 158426121
2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-chlorophenyl)propanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-(4-methylphenyl)acetic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-pyridin-3-ylpropanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-2,5-dicarboxylic acid
CID 158911534
6-(2-Chloro-4-cyclopenta-1,4-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 160012202
N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[5-(2,6-dimethyl-4-pyridinyl)-2-ethoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-ethoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 160570708
6-(2-chloro-4-cyclopenta-1,4-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(furan-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1H-inden-4-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(1-methylpyrrol-3-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-(5-methylthiophen-2-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[4-(1-methylpyrrol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 161891958
N-[[5-(2-aminopyrimidin-5-yl)-2-ethoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[(2-ethoxy-5-pyrazin-2-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[(2-ethoxy-5-pyrimidin-5-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 162100805
3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-methylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-[3-(4-propan-2-ylpiperazin-1-yl)propylamino]-3-pyridinyl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-6-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
CID 167534823
3-(1-Aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[2-(dimethylamino)phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(2-methoxyphenyl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(3-methoxyphenyl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]propan-1-one
CID 167542507
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(4-ethoxyphenyl)methyl]pyrazole-3-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxamide;N-[(4-aminothieno[3,2-c]pyridin-2-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
CID 167550423
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-imidazol-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[2-(oxan-4-yl)ethoxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(oxan-4-ylmethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-pyrrolidin-1-ylethoxymethyl)thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[2-(dimethylamino)ethoxymethyl]thiophene-2-carboxamide
CID 167557209

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one (CID 167535069) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one is CC(C)N1CCN(CCCNCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CN(C)CCOc1ccc(CNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.CN1CCN(CCCNCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)CC1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCC4CCN(c5ccncc5)CC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCCN4CCCC4=O)s3)ccc12.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one?
The InChIKey is ALOGTIOWWIDFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5OS.C28H31ClN4O2S.C26H35ClN6OS.C24H31ClN6OS.C23H25ClN4O2S/c29-24-16-26(25(35)4-2-19-1-3-23-21(15-19)5-12-33-28(23)30)36-27(24)18-32-17-20-8-13-34(14-9-20)22-6-10-31-11-7-22;1-33(2)13-14-35-22-7-3-20(4-8-22)17-31-18-27-24(29)16-26(36-27)25(34)10-6-19-5-9-23-21(15-19)11-12-32-28(23)30;1-18(2)33-12-10-32(11-13-33)9-3-7-29-17-24-22(27)15-23(35-24)26(34)31-16-19-4-5-21-20(14-19)6-8-30-25(21)28;1-30-9-11-31(12-10-30)8-2-6-27-16-22-20(25)14-21(33-22)24(32)29-15-17-3-4-19-18(13-17)5-7-28-23(19)26;24-18-13-20(31-21(18)14-26-9-11-28-10-1-2-22(28)30)19(29)6-4-15-3-5-17-16(12-15)7-8-27-23(17)25/h1,3,5-7,10-12,15-16,20,32H,2,4,8-9,13-14,17-18H2,(H2,30,33);3-5,7-9,11-12,15-16,31H,6,10,13-14,17-18H2,1-2H3,(H2,30,32);4-6,8,14-15,18,29H,3,7,9-13,16-17H2,1-2H3,(H2,28,30)(H,31,34);3-5,7,13-14,27H,2,6,8-12,15-16H2,1H3,(H2,26,28)(H,29,32);3,5,7-8,12-13,26H,1-2,4,6,9-11,14H2,(H2,25,27).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one?
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 2502.40 g/mol, XLogP of 22.54, 49 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[[4-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-pyridin-4-ylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[3-(4-propan-2-ylpiperazin-1-yl)propylamino]methyl]thiophene-2-carboxamide;1-[2-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 167535069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).