N-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

C259H272FN49O12 — CID 161161356

IUPACN-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)c1.Cc1ccn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1.Cc1ccn(-c2cc(CN3CC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)c1.Cc1cn(-c2cc(CN3CCC[C@H](CN)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1.Cc1cn(-c2cc(CN3CCN(C)CC3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCNCC3)c2)cn1
InChIInChI=1S/C35H36FN7O.C34H36N8O.C33H34N8O.C33H33N5O2.C32H32N8O.C31H35N5O2.C31H34N4O2.C30H32N4O2/c1-23-12-15-43(20-23)31-17-25(21-42-14-3-4-29(37)22-42)16-30(19-31)39-34(44)27-6-5-24(2)33(18-27)41-35-38-13-11-32(40-35)26-7-9-28(36)10-8-26;1-24-9-10-28(19-32(24)39-34-35-12-11-31(38-34)27-7-5-4-6-8-27)33(43)37-29-17-26(22-41-15-13-40(3)14-16-41)18-30(20-29)42-21-25(2)36-23-42;1-23-9-10-26(17-31(23)38-33-34-12-11-30(37-33)25-7-5-4-6-8-25)32(42)36-27-18-28(40-15-13-39(3)14-16-40)20-29(19-27)41-21-24(2)35-22-41;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;1-22-8-9-25(16-30(22)38-32-34-11-10-29(37-32)24-6-4-3-5-7-24)31(41)36-26-17-27(39-14-12-33-13-15-39)19-28(18-26)40-20-23(2)35-21-40;1-22-10-11-26(15-30(22)38-29-8-4-3-5-9-29)31(37)34-27-13-25(20-35-12-6-7-24(17-32)19-35)14-28(16-27)36-18-23(2)33-21-36;1-22-12-14-35(19-22)28-16-24(20-34-13-6-7-26(32)21-34)15-27(18-28)33-31(36)25-11-10-23(2)30(17-25)37-29-8-4-3-5-9-29;1-21-10-13-34(18-21)27-15-23(19-33-12-11-25(31)20-33)14-26(17-27)32-30(35)24-9-8-22(2)29(16-24)36-28-6-4-3-5-7-28/h5-13,15-20,29H,3-4,14,21-22,37H2,1-2H3,(H,39,44)(H,38,40,41);4-12,17-21,23H,13-16,22H2,1-3H3,(H,37,43)(H,35,38,39);4-12,17-22H,13-16H2,1-3H3,(H,36,42)(H,34,37,38);4-12,17-22H,13-16H2,1-3H3,(H,35,39);3-11,16-21,33H,12-15H2,1-2H3,(H,36,41)(H,34,37,38);3-5,8-11,13-16,18,21,24H,6-7,12,17,19-20,32H2,1-2H3,(H,34,37);3-5,8-12,14-19,26H,6-7,13,20-21,32H2,1-2H3,(H,33,36);3-10,13-18,25H,11-12,19-20,31H2,1-2H3,(H,32,35)/t29-;;;;;24-;26-;25-/m0....100/s1
InChIKeyUPYRTTUSNBKWQS-JMEBCATLSA-N
MW4282.35 g/mol
LogP47.22
Rot. Bonds58

About N-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

N-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (PubChem CID 161161356) has the molecular formula C259H272FN49O12 and a molecular weight of 4282.35 g/mol. Its IUPAC name is N-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
PubChem CID161161356
Molecular FormulaC259H272FN49O12
Molecular Weight4282.35 g/mol
Exact Mass4279.22
IUPAC NameN-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)c1.Cc1ccn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1.Cc1ccn(-c2cc(CN3CC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)c1.Cc1cn(-c2cc(CN3CCC[C@H](CN)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1.Cc1cn(-c2cc(CN3CCN(C)CC3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCNCC3)c2)cn1
InChIInChI=1S/C35H36FN7O.C34H36N8O.C33H34N8O.C33H33N5O2.C32H32N8O.C31H35N5O2.C31H34N4O2.C30H32N4O2/c1-23-12-15-43(20-23)31-17-25(21-42-14-3-4-29(37)22-42)16-30(19-31)39-34(44)27-6-5-24(2)33(18-27)41-35-38-13-11-32(40-35)26-7-9-28(36)10-8-26;1-24-9-10-28(19-32(24)39-34-35-12-11-31(38-34)27-7-5-4-6-8-27)33(43)37-29-17-26(22-41-15-13-40(3)14-16-41)18-30(20-29)42-21-25(2)36-23-42;1-23-9-10-26(17-31(23)38-33-34-12-11-30(37-33)25-7-5-4-6-8-25)32(42)36-27-18-28(40-15-13-39(3)14-16-40)20-29(19-27)41-21-24(2)35-22-41;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;1-22-8-9-25(16-30(22)38-32-34-11-10-29(37-32)24-6-4-3-5-7-24)31(41)36-26-17-27(39-14-12-33-13-15-39)19-28(18-26)40-20-23(2)35-21-40;1-22-10-11-26(15-30(22)38-29-8-4-3-5-9-29)31(37)34-27-13-25(20-35-12-6-7-24(17-32)19-35)14-28(16-27)36-18-23(2)33-21-36;1-22-12-14-35(19-22)28-16-24(20-34-13-6-7-26(32)21-34)15-27(18-28)33-31(36)25-11-10-23(2)30(17-25)37-29-8-4-3-5-9-29;1-21-10-13-34(18-21)27-15-23(19-33-12-11-25(31)20-33)14-26(17-27)32-30(35)24-9-8-22(2)29(16-24)36-28-6-4-3-5-7-28/h5-13,15-20,29H,3-4,14,21-22,37H2,1-2H3,(H,39,44)(H,38,40,41);4-12,17-21,23H,13-16,22H2,1-3H3,(H,37,43)(H,35,38,39);4-12,17-22H,13-16H2,1-3H3,(H,36,42)(H,34,37,38);4-12,17-22H,13-16H2,1-3H3,(H,35,39);3-11,16-21,33H,12-15H2,1-2H3,(H,36,41)(H,34,37,38);3-5,8-11,13-16,18,21,24H,6-7,12,17,19-20,32H2,1-2H3,(H,34,37);3-5,8-12,14-19,26H,6-7,13,20-21,32H2,1-2H3,(H,33,36);3-10,13-18,25H,11-12,19-20,31H2,1-2H3,(H,32,35)/t29-;;;;;24-;26-;25-/m0....100/s1
InChIKeyUPYRTTUSNBKWQS-JMEBCATLSA-N
XLogP47.22
TPSA676.60 Ų
H-Bond Donors17
H-Bond Acceptors53
Rotatable Bonds58
Heavy Atoms321
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004282.35
LogP ≤ 547.22
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1053

Analyze N-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (CID 161161356) is N-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is Cc1ccn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)c1.Cc1ccn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1.Cc1ccn(-c2cc(CN3CC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)c1.Cc1cn(-c2cc(CN3CCC[C@H](CN)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1.Cc1cn(-c2cc(CN3CCN(C)CC3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCNCC3)c2)cn1.
What is the InChIKey of N-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The InChIKey is UPYRTTUSNBKWQS-JMEBCATLSA-N. The full InChI is InChI=1S/C35H36FN7O.C34H36N8O.C33H34N8O.C33H33N5O2.C32H32N8O.C31H35N5O2.C31H34N4O2.C30H32N4O2/c1-23-12-15-43(20-23)31-17-25(21-42-14-3-4-29(37)22-42)16-30(19-31)39-34(44)27-6-5-24(2)33(18-27)41-35-38-13-11-32(40-35)26-7-9-28(36)10-8-26;1-24-9-10-28(19-32(24)39-34-35-12-11-31(38-34)27-7-5-4-6-8-27)33(43)37-29-17-26(22-41-15-13-40(3)14-16-41)18-30(20-29)42-21-25(2)36-23-42;1-23-9-10-26(17-31(23)38-33-34-12-11-30(37-33)25-7-5-4-6-8-25)32(42)36-27-18-28(40-15-13-39(3)14-16-40)20-29(19-27)41-21-24(2)35-22-41;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;1-22-8-9-25(16-30(22)38-32-34-11-10-29(37-32)24-6-4-3-5-7-24)31(41)36-26-17-27(39-14-12-33-13-15-39)19-28(18-26)40-20-23(2)35-21-40;1-22-10-11-26(15-30(22)38-29-8-4-3-5-9-29)31(37)34-27-13-25(20-35-12-6-7-24(17-32)19-35)14-28(16-27)36-18-23(2)33-21-36;1-22-12-14-35(19-22)28-16-24(20-34-13-6-7-26(32)21-34)15-27(18-28)33-31(36)25-11-10-23(2)30(17-25)37-29-8-4-3-5-9-29;1-21-10-13-34(18-21)27-15-23(19-33-12-11-25(31)20-33)14-26(17-27)32-30(35)24-9-8-22(2)29(16-24)36-28-6-4-3-5-7-28/h5-13,15-20,29H,3-4,14,21-22,37H2,1-2H3,(H,39,44)(H,38,40,41);4-12,17-21,23H,13-16,22H2,1-3H3,(H,37,43)(H,35,38,39);4-12,17-22H,13-16H2,1-3H3,(H,36,42)(H,34,37,38);4-12,17-22H,13-16H2,1-3H3,(H,35,39);3-11,16-21,33H,12-15H2,1-2H3,(H,36,41)(H,34,37,38);3-5,8-11,13-16,18,21,24H,6-7,12,17,19-20,32H2,1-2H3,(H,34,37);3-5,8-12,14-19,26H,6-7,13,20-21,32H2,1-2H3,(H,33,36);3-10,13-18,25H,11-12,19-20,31H2,1-2H3,(H,32,35)/t29-;;;;;24-;26-;25-/m0....100/s1.
What are the key properties of N-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
N-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide has a molecular weight of 4282.35 g/mol, XLogP of 47.22, 58 rotatable bonds, 17 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 161161356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).