N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone

C191H206Cl3F7N36O11S2 — CID 159046612

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
SMILESC.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1nc(CC2NCC(C(=O)Nc3c(C)cccc3Cl)S2)cc(N2CCN(CCO)CC2)n1.[C-]#[N+]c1cnc2cc(OCCCN3CCN(C)CC3)c(OC)cc2c1Cc1cc(OC)c(Cl)cc1Cl
InChIInChI=1S/C31H33N5O.C30H28F3N5O.C29H23F3N6O.C28H30N6OS.C27H30Cl2N4O3.C23H31ClN6O2S.C22H27FN4O2.CH4/c1-23-5-6-25(18-28(23)20-31-33-13-11-29(34-31)27-4-3-12-32-21-27)19-30(37)26-9-7-24(8-10-26)22-36-16-14-35(2)15-17-36;1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-18-5-6-20(10-22(18)11-27-34-9-7-26(37-27)21-4-3-8-33-15-21)28(39)36-24-12-23(29(30,31)32)13-25(14-24)38-16-19(2)35-17-38;1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34;1-30-24-17-31-23-16-27(36-11-5-6-33-9-7-32(2)8-10-33)26(35-4)14-20(23)19(24)12-18-13-25(34-3)22(29)15-21(18)28;1-15-4-3-5-18(24)22(15)28-23(32)19-14-25-21(33-19)13-17-12-20(27-16(2)26-17)30-8-6-29(7-9-30)10-11-31;1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;/h3-13,18,21H,14-17,19-20,22H2,1-2H3;3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-10,12-17H,11H2,1-2H3,(H,36,39);3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32);13-17H,5-12H2,2-4H3;3-5,12,19,21,25,31H,6-11,13-14H2,1-2H3,(H,28,32);7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);1H4/b;;;;;;17-12-;
InChIKeyJWSSYIPHLONPPP-UOWWVEKASA-N
MW3485.47 g/mol
LogP32.46
Rot. Bonds49

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone (PubChem CID 159046612) has the molecular formula C191H206Cl3F7N36O11S2 and a molecular weight of 3485.47 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
PubChem CID159046612
Molecular FormulaC191H206Cl3F7N36O11S2
Molecular Weight3485.47 g/mol
Exact Mass3481.51
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
SMILESC.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1nc(CC2NCC(C(=O)Nc3c(C)cccc3Cl)S2)cc(N2CCN(CCO)CC2)n1.[C-]#[N+]c1cnc2cc(OCCCN3CCN(C)CC3)c(OC)cc2c1Cc1cc(OC)c(Cl)cc1Cl
InChIInChI=1S/C31H33N5O.C30H28F3N5O.C29H23F3N6O.C28H30N6OS.C27H30Cl2N4O3.C23H31ClN6O2S.C22H27FN4O2.CH4/c1-23-5-6-25(18-28(23)20-31-33-13-11-29(34-31)27-4-3-12-32-21-27)19-30(37)26-9-7-24(8-10-26)22-36-16-14-35(2)15-17-36;1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-18-5-6-20(10-22(18)11-27-34-9-7-26(37-27)21-4-3-8-33-15-21)28(39)36-24-12-23(29(30,31)32)13-25(14-24)38-16-19(2)35-17-38;1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34;1-30-24-17-31-23-16-27(36-11-5-6-33-9-7-32(2)8-10-33)26(35-4)14-20(23)19(24)12-18-13-25(34-3)22(29)15-21(18)28;1-15-4-3-5-18(24)22(15)28-23(32)19-14-25-21(33-19)13-17-12-20(27-16(2)26-17)30-8-6-29(7-9-30)10-11-31;1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;/h3-13,18,21H,14-17,19-20,22H2,1-2H3;3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-10,12-17H,11H2,1-2H3,(H,36,39);3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32);13-17H,5-12H2,2-4H3;3-5,12,19,21,25,31H,6-11,13-14H2,1-2H3,(H,28,32);7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);1H4/b;;;;;;17-12-;
InChIKeyJWSSYIPHLONPPP-UOWWVEKASA-N
XLogP32.46
TPSA497.21 Ų
H-Bond Donors9
H-Bond Acceptors42
Rotatable Bonds49
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003485.47
LogP ≤ 532.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone (CID 159046612) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone is C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1nc(CC2NCC(C(=O)Nc3c(C)cccc3Cl)S2)cc(N2CCN(CCO)CC2)n1.[C-]#[N+]c1cnc2cc(OCCCN3CCN(C)CC3)c(OC)cc2c1Cc1cc(OC)c(Cl)cc1Cl.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The InChIKey is JWSSYIPHLONPPP-UOWWVEKASA-N. The full InChI is InChI=1S/C31H33N5O.C30H28F3N5O.C29H23F3N6O.C28H30N6OS.C27H30Cl2N4O3.C23H31ClN6O2S.C22H27FN4O2.CH4/c1-23-5-6-25(18-28(23)20-31-33-13-11-29(34-31)27-4-3-12-32-21-27)19-30(37)26-9-7-24(8-10-26)22-36-16-14-35(2)15-17-36;1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-18-5-6-20(10-22(18)11-27-34-9-7-26(37-27)21-4-3-8-33-15-21)28(39)36-24-12-23(29(30,31)32)13-25(14-24)38-16-19(2)35-17-38;1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34;1-30-24-17-31-23-16-27(36-11-5-6-33-9-7-32(2)8-10-33)26(35-4)14-20(23)19(24)12-18-13-25(34-3)22(29)15-21(18)28;1-15-4-3-5-18(24)22(15)28-23(32)19-14-25-21(33-19)13-17-12-20(27-16(2)26-17)30-8-6-29(7-9-30)10-11-31;1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;/h3-13,18,21H,14-17,19-20,22H2,1-2H3;3-8,11,16,18-19H,12-15,17,20H2,1-2H3;3-10,12-17H,11H2,1-2H3,(H,36,39);3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32);13-17H,5-12H2,2-4H3;3-5,12,19,21,25,31H,6-11,13-14H2,1-2H3,(H,28,32);7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);1H4/b;;;;;;17-12-;.
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone has a molecular weight of 3485.47 g/mol, XLogP of 32.46, 49 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]methyl]-1,3-thiazolidine-5-carboxamide;4-[(2,4-dichloro-5-methoxyphenyl)methyl]-3-isocyano-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 159046612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).