(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide

C256H265F4N43O17S2 — CID 163947303

IUPAC(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide
SMILESCOCCN1CCN(c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(-n3ccc(C)c3)c2)CC1.Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(-n3ccc(C)c3)c2)cc1.Cc1ccn(-c2cc(CN3CCCC[C@H]3C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)c1.Cc1ccn(-c2cc(CN3CCCC[C@H]3C(N)=O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(N3CCN(C)CC3)c2)c1.Cc1ccn(-c2cc(NS(=O)(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCN(C)CC3)c2)c1.Cc1ccn(-c2cc(NS(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCOCC3)c2)c1
InChIInChI=1S/C36H36FN7O2.C36H35FN6O3.C33H34FN7O2S.C33H33N5O2.C32H31FN6O2S.C32H36N4O3.C30H32N4O2.C24H28N4O/c1-23-13-16-43(21-23)30-18-25(22-44-15-4-3-5-33(44)34(38)45)17-29(20-30)40-35(46)27-7-6-24(2)32(19-27)42-36-39-14-12-31(41-36)26-8-10-28(37)11-9-26;1-23-13-16-42(21-23)30-18-25(22-43-15-4-3-5-33(43)35(45)46)17-29(20-30)39-34(44)27-7-6-24(2)32(19-27)41-36-38-14-12-31(40-36)26-8-10-28(37)11-9-26;1-23-11-13-41(22-23)29-19-27(18-28(20-29)40-16-14-39(3)15-17-40)38-44(42,43)30-9-4-24(2)32(21-30)37-33-35-12-10-31(36-33)25-5-7-26(34)8-6-25;1-23-10-12-38(22-23)29-19-27(18-28(20-29)37-15-13-36(3)14-16-37)35-33(39)26-8-7-24(2)32(17-26)40-31-6-4-5-25-9-11-34-21-30(25)31;1-22-10-12-39(21-22)28-18-26(17-27(19-28)38-13-15-41-16-14-38)37-42(40)29-8-3-23(2)31(20-29)36-32-34-11-9-30(35-32)24-4-6-25(33)7-5-24;1-24-11-12-36(23-24)29-21-27(20-28(22-29)35-15-13-34(14-16-35)17-18-38-3)33-32(37)26-10-9-25(2)31(19-26)39-30-7-5-4-6-8-30;1-22-11-12-34(21-22)27-19-25(18-26(20-27)33-15-13-32(3)14-16-33)31-30(35)24-10-9-23(2)29(17-24)36-28-7-5-4-6-8-28;1-18-4-6-20(7-5-18)24(29)25-21-14-22(27-12-10-26(3)11-13-27)16-23(15-21)28-9-8-19(2)17-28/h6-14,16-21,33H,3-5,15,22H2,1-2H3,(H2,38,45)(H,40,46)(H,39,41,42);6-14,16-21,33H,3-5,15,22H2,1-2H3,(H,39,44)(H,45,46)(H,38,40,41);4-13,18-22,38H,14-17H2,1-3H3,(H,35,36,37);4-12,17-22H,13-16H2,1-3H3,(H,35,39);3-12,17-21,37H,13-16H2,1-2H3,(H,34,35,36);4-12,19-23H,13-18H2,1-3H3,(H,33,37);4-12,17-21H,13-16H2,1-3H3,(H,31,35);4-9,14-17H,10-13H2,1-3H3,(H,25,29)/t2*33-;;;;;;/m00....../s1
InChIKeyRWGFOVCZCRDNHA-ITNNTOKASA-N
MW4356.35 g/mol
LogP48.38
Rot. Bonds59

About (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide

(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide (PubChem CID 163947303) has the molecular formula C256H265F4N43O17S2 and a molecular weight of 4356.35 g/mol. Its IUPAC name is (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide.

Molecular Properties

Compound Name(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide
PubChem CID163947303
Molecular FormulaC256H265F4N43O17S2
Molecular Weight4356.35 g/mol
Exact Mass4353.06
IUPAC Name(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide
SMILESCOCCN1CCN(c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(-n3ccc(C)c3)c2)CC1.Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(-n3ccc(C)c3)c2)cc1.Cc1ccn(-c2cc(CN3CCCC[C@H]3C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)c1.Cc1ccn(-c2cc(CN3CCCC[C@H]3C(N)=O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(N3CCN(C)CC3)c2)c1.Cc1ccn(-c2cc(NS(=O)(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCN(C)CC3)c2)c1.Cc1ccn(-c2cc(NS(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCOCC3)c2)c1
InChIInChI=1S/C36H36FN7O2.C36H35FN6O3.C33H34FN7O2S.C33H33N5O2.C32H31FN6O2S.C32H36N4O3.C30H32N4O2.C24H28N4O/c1-23-13-16-43(21-23)30-18-25(22-44-15-4-3-5-33(44)34(38)45)17-29(20-30)40-35(46)27-7-6-24(2)32(19-27)42-36-39-14-12-31(41-36)26-8-10-28(37)11-9-26;1-23-13-16-42(21-23)30-18-25(22-43-15-4-3-5-33(43)35(45)46)17-29(20-30)39-34(44)27-7-6-24(2)32(19-27)41-36-38-14-12-31(40-36)26-8-10-28(37)11-9-26;1-23-11-13-41(22-23)29-19-27(18-28(20-29)40-16-14-39(3)15-17-40)38-44(42,43)30-9-4-24(2)32(21-30)37-33-35-12-10-31(36-33)25-5-7-26(34)8-6-25;1-23-10-12-38(22-23)29-19-27(18-28(20-29)37-15-13-36(3)14-16-37)35-33(39)26-8-7-24(2)32(17-26)40-31-6-4-5-25-9-11-34-21-30(25)31;1-22-10-12-39(21-22)28-18-26(17-27(19-28)38-13-15-41-16-14-38)37-42(40)29-8-3-23(2)31(20-29)36-32-34-11-9-30(35-32)24-4-6-25(33)7-5-24;1-24-11-12-36(23-24)29-21-27(20-28(22-29)35-15-13-34(14-16-35)17-18-38-3)33-32(37)26-10-9-25(2)31(19-26)39-30-7-5-4-6-8-30;1-22-11-12-34(21-22)27-19-25(18-26(20-27)33-15-13-32(3)14-16-33)31-30(35)24-10-9-23(2)29(17-24)36-28-7-5-4-6-8-28;1-18-4-6-20(7-5-18)24(29)25-21-14-22(27-12-10-26(3)11-13-27)16-23(15-21)28-9-8-19(2)17-28/h6-14,16-21,33H,3-5,15,22H2,1-2H3,(H2,38,45)(H,40,46)(H,39,41,42);6-14,16-21,33H,3-5,15,22H2,1-2H3,(H,39,44)(H,45,46)(H,38,40,41);4-13,18-22,38H,14-17H2,1-3H3,(H,35,36,37);4-12,17-22H,13-16H2,1-3H3,(H,35,39);3-12,17-21,37H,13-16H2,1-2H3,(H,34,35,36);4-12,19-23H,13-18H2,1-3H3,(H,33,37);4-12,17-21H,13-16H2,1-3H3,(H,31,35);4-9,14-17H,10-13H2,1-3H3,(H,25,29)/t2*33-;;;;;;/m00....../s1
InChIKeyRWGFOVCZCRDNHA-ITNNTOKASA-N
XLogP48.38
TPSA622.10 Ų
H-Bond Donors14
H-Bond Acceptors50
Rotatable Bonds59
Heavy Atoms322
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004356.35
LogP ≤ 548.38
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1050

Analyze (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide?
The IUPAC name of (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide (CID 163947303) is (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide.
What is the SMILES notation for (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide?
The canonical SMILES for (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide is COCCN1CCN(c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(-n3ccc(C)c3)c2)CC1.Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(-n3ccc(C)c3)c2)cc1.Cc1ccn(-c2cc(CN3CCCC[C@H]3C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)c1.Cc1ccn(-c2cc(CN3CCCC[C@H]3C(N)=O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(N3CCN(C)CC3)c2)c1.Cc1ccn(-c2cc(NS(=O)(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCN(C)CC3)c2)c1.Cc1ccn(-c2cc(NS(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCOCC3)c2)c1.
What is the InChIKey of (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide?
The InChIKey is RWGFOVCZCRDNHA-ITNNTOKASA-N. The full InChI is InChI=1S/C36H36FN7O2.C36H35FN6O3.C33H34FN7O2S.C33H33N5O2.C32H31FN6O2S.C32H36N4O3.C30H32N4O2.C24H28N4O/c1-23-13-16-43(21-23)30-18-25(22-44-15-4-3-5-33(44)34(38)45)17-29(20-30)40-35(46)27-7-6-24(2)32(19-27)42-36-39-14-12-31(41-36)26-8-10-28(37)11-9-26;1-23-13-16-42(21-23)30-18-25(22-43-15-4-3-5-33(43)35(45)46)17-29(20-30)39-34(44)27-7-6-24(2)32(19-27)41-36-38-14-12-31(40-36)26-8-10-28(37)11-9-26;1-23-11-13-41(22-23)29-19-27(18-28(20-29)40-16-14-39(3)15-17-40)38-44(42,43)30-9-4-24(2)32(21-30)37-33-35-12-10-31(36-33)25-5-7-26(34)8-6-25;1-23-10-12-38(22-23)29-19-27(18-28(20-29)37-15-13-36(3)14-16-37)35-33(39)26-8-7-24(2)32(17-26)40-31-6-4-5-25-9-11-34-21-30(25)31;1-22-10-12-39(21-22)28-18-26(17-27(19-28)38-13-15-41-16-14-38)37-42(40)29-8-3-23(2)31(20-29)36-32-34-11-9-30(35-32)24-4-6-25(33)7-5-24;1-24-11-12-36(23-24)29-21-27(20-28(22-29)35-15-13-34(14-16-35)17-18-38-3)33-32(37)26-10-9-25(2)31(19-26)39-30-7-5-4-6-8-30;1-22-11-12-34(21-22)27-19-25(18-26(20-27)33-15-13-32(3)14-16-33)31-30(35)24-10-9-23(2)29(17-24)36-28-7-5-4-6-8-28;1-18-4-6-20(7-5-18)24(29)25-21-14-22(27-12-10-26(3)11-13-27)16-23(15-21)28-9-8-19(2)17-28/h6-14,16-21,33H,3-5,15,22H2,1-2H3,(H2,38,45)(H,40,46)(H,39,41,42);6-14,16-21,33H,3-5,15,22H2,1-2H3,(H,39,44)(H,45,46)(H,38,40,41);4-13,18-22,38H,14-17H2,1-3H3,(H,35,36,37);4-12,17-22H,13-16H2,1-3H3,(H,35,39);3-12,17-21,37H,13-16H2,1-2H3,(H,34,35,36);4-12,19-23H,13-18H2,1-3H3,(H,33,37);4-12,17-21H,13-16H2,1-3H3,(H,31,35);4-9,14-17H,10-13H2,1-3H3,(H,25,29)/t2*33-;;;;;;/m00....../s1.
What are the key properties of (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide?
(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide has a molecular weight of 4356.35 g/mol, XLogP of 48.38, 59 rotatable bonds, 14 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxamide;(2S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(3-methylpyrrol-1-yl)phenyl]methyl]piperidine-2-carboxylic acid;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzenesulfonamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-morpholin-4-ylphenyl]benzenesulfinamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide is sourced from PubChem (CID 163947303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).