N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate

C215H244BBr3ClF6IN44O26 — CID 163774808

IUPACN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(Cc2cc(Br)cc([N+](=O)[O-])c2)C1.CC(C)(C)OC(=O)N[C@H]1CCCNC1.COC(=O)c1ccc(C)c(I)c1.COC(=O)c1ccc(C)c(Nc2nccc(-c3ccc(F)cc3)n2)c1.Cc1ccc(C(=O)O)cc1Nc1nccc(-c2ccc(F)cc2)n1.Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1.Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1.Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc([N+](=O)[O-])c2)cn1.Cc1cn(-c2cc(N)cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)c2)cn1.Nc1nccc(-c2ccc(F)cc2)n1.Nc1nccc(Cl)n1.O=[N+]([O-])c1cc(Br)cc(CBr)c1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C39H43FN8O3.C34H35FN8O.C21H29N5O4.C21H31N5O2.C19H16FN3O2.C18H14FN3O2.C17H24BrN3O4.C10H8FN3.C10H20N2O2.C9H9IO2.C7H5Br2NO2.C6H6BFO2.C4H4ClN3/c1-25-8-9-29(19-35(25)46-37-41-15-14-34(45-37)28-10-12-30(40)13-11-28)36(49)43-32-17-27(18-33(20-32)48-21-26(2)42-24-48)22-47-16-6-7-31(23-47)44-38(50)51-39(3,4)5;1-22-5-6-26(16-32(22)41-34-37-12-11-31(40-34)25-7-9-27(35)10-8-25)33(44)39-29-14-24(19-42-13-3-4-28(36)20-42)15-30(17-29)43-18-23(2)38-21-43;1-15-11-25(14-22-15)18-8-16(9-19(10-18)26(28)29)12-24-7-5-6-17(13-24)23-20(27)30-21(2,3)4;1-15-11-26(14-23-15)19-9-16(8-17(22)10-19)12-25-7-5-6-18(13-25)24-20(27)28-21(2,3)4;1-12-3-4-14(18(24)25-2)11-17(12)23-19-21-10-9-16(22-19)13-5-7-15(20)8-6-13;1-11-2-3-13(17(23)24)10-16(11)22-18-20-9-8-15(21-18)12-4-6-14(19)7-5-12;1-17(2,3)25-16(22)19-14-5-4-6-20(11-14)10-12-7-13(18)9-15(8-12)21(23)24;11-8-3-1-7(2-4-8)9-5-6-13-10(12)14-9;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-6-3-4-7(5-8(6)10)9(11)12-2;8-4-5-1-6(9)3-7(2-5)10(11)12;8-6-3-1-5(2-4-6)7(9)10;5-3-1-2-7-4(6)8-3/h8-15,17-21,24,31H,6-7,16,22-23H2,1-5H3,(H,43,49)(H,44,50)(H,41,45,46);5-12,14-18,21,28H,3-4,13,19-20,36H2,1-2H3,(H,39,44)(H,37,40,41);8-11,14,17H,5-7,12-13H2,1-4H3,(H,23,27);8-11,14,18H,5-7,12-13,22H2,1-4H3,(H,24,27);3-11H,1-2H3,(H,21,22,23);2-10H,1H3,(H,23,24)(H,20,21,22);7-9,14H,4-6,10-11H2,1-3H3,(H,19,22);1-6H,(H2,12,13,14);8,11H,4-7H2,1-3H3,(H,12,13);3-5H,1-2H3;1-3H,4H2;1-4,9-10H;1-2H,(H2,6,7,8)/t31-;28-;17-;18-;;;14-;;8-;;;;/m0000..0.0..../s1
InChIKeyMJMFJDRNNYSYPX-DONXYUJPSA-N
MW4387.47 g/mol
LogP41.39
Rot. Bonds44

About N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate

N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate (PubChem CID 163774808) has the molecular formula C215H244BBr3ClF6IN44O26 and a molecular weight of 4387.47 g/mol. Its IUPAC name is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate.

Molecular Properties

Compound NameN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate
PubChem CID163774808
Molecular FormulaC215H244BBr3ClF6IN44O26
Molecular Weight4387.47 g/mol
Exact Mass4381.54
IUPAC NameN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(Cc2cc(Br)cc([N+](=O)[O-])c2)C1.CC(C)(C)OC(=O)N[C@H]1CCCNC1.COC(=O)c1ccc(C)c(I)c1.COC(=O)c1ccc(C)c(Nc2nccc(-c3ccc(F)cc3)n2)c1.Cc1ccc(C(=O)O)cc1Nc1nccc(-c2ccc(F)cc2)n1.Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1.Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1.Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc([N+](=O)[O-])c2)cn1.Cc1cn(-c2cc(N)cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)c2)cn1.Nc1nccc(-c2ccc(F)cc2)n1.Nc1nccc(Cl)n1.O=[N+]([O-])c1cc(Br)cc(CBr)c1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C39H43FN8O3.C34H35FN8O.C21H29N5O4.C21H31N5O2.C19H16FN3O2.C18H14FN3O2.C17H24BrN3O4.C10H8FN3.C10H20N2O2.C9H9IO2.C7H5Br2NO2.C6H6BFO2.C4H4ClN3/c1-25-8-9-29(19-35(25)46-37-41-15-14-34(45-37)28-10-12-30(40)13-11-28)36(49)43-32-17-27(18-33(20-32)48-21-26(2)42-24-48)22-47-16-6-7-31(23-47)44-38(50)51-39(3,4)5;1-22-5-6-26(16-32(22)41-34-37-12-11-31(40-34)25-7-9-27(35)10-8-25)33(44)39-29-14-24(19-42-13-3-4-28(36)20-42)15-30(17-29)43-18-23(2)38-21-43;1-15-11-25(14-22-15)18-8-16(9-19(10-18)26(28)29)12-24-7-5-6-17(13-24)23-20(27)30-21(2,3)4;1-15-11-26(14-23-15)19-9-16(8-17(22)10-19)12-25-7-5-6-18(13-25)24-20(27)28-21(2,3)4;1-12-3-4-14(18(24)25-2)11-17(12)23-19-21-10-9-16(22-19)13-5-7-15(20)8-6-13;1-11-2-3-13(17(23)24)10-16(11)22-18-20-9-8-15(21-18)12-4-6-14(19)7-5-12;1-17(2,3)25-16(22)19-14-5-4-6-20(11-14)10-12-7-13(18)9-15(8-12)21(23)24;11-8-3-1-7(2-4-8)9-5-6-13-10(12)14-9;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-6-3-4-7(5-8(6)10)9(11)12-2;8-4-5-1-6(9)3-7(2-5)10(11)12;8-6-3-1-5(2-4-6)7(9)10;5-3-1-2-7-4(6)8-3/h8-15,17-21,24,31H,6-7,16,22-23H2,1-5H3,(H,43,49)(H,44,50)(H,41,45,46);5-12,14-18,21,28H,3-4,13,19-20,36H2,1-2H3,(H,39,44)(H,37,40,41);8-11,14,17H,5-7,12-13H2,1-4H3,(H,23,27);8-11,14,18H,5-7,12-13,22H2,1-4H3,(H,24,27);3-11H,1-2H3,(H,21,22,23);2-10H,1H3,(H,23,24)(H,20,21,22);7-9,14H,4-6,10-11H2,1-3H3,(H,19,22);1-6H,(H2,12,13,14);8,11H,4-7H2,1-3H3,(H,12,13);3-5H,1-2H3;1-3H,4H2;1-4,9-10H;1-2H,(H2,6,7,8)/t31-;28-;17-;18-;;;14-;;8-;;;;/m0000..0.0..../s1
InChIKeyMJMFJDRNNYSYPX-DONXYUJPSA-N
XLogP41.39
TPSA916.02 Ų
H-Bond Donors19
H-Bond Acceptors59
Rotatable Bonds44
Heavy Atoms297
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004387.47
LogP ≤ 541.39
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1059

Analyze N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate with MolForge

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Related Compounds

N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;methane
CID 163754214
tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(3-phenylbenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 164543116
1-bromo-3-fluoro-5-nitrobenzene;1-(3-bromo-5-nitrophenyl)-4-methylimidazole;(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid;methyl 3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]propanoate;methyl (E)-3-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]prop-2-enoate;methyl prop-2-enoate
CID 157069894
tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 160666814
tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
CID 164543648
tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
CID 171433744
tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 164543580
N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(3,4-dimethoxyphenyl)pyridine-2-carboxamide
CID 171433754
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-6-phenylpyridine-3-carboxamide
CID 164543526
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;3-(3-cyanophenoxy)-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylfuran-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide;3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(3-methylpyrrol-1-yl)phenyl]benzamide
CID 158109005
tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 164543541
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-cyclohexylpyridine-2-carboxamide
CID 164543582

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate?
The IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate (CID 163774808) is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate.
What is the SMILES notation for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate?
The canonical SMILES for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate is CC(C)(C)OC(=O)N[C@H]1CCCN(Cc2cc(Br)cc([N+](=O)[O-])c2)C1.CC(C)(C)OC(=O)N[C@H]1CCCNC1.COC(=O)c1ccc(C)c(I)c1.COC(=O)c1ccc(C)c(Nc2nccc(-c3ccc(F)cc3)n2)c1.Cc1ccc(C(=O)O)cc1Nc1nccc(-c2ccc(F)cc2)n1.Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1.Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1.Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc([N+](=O)[O-])c2)cn1.Cc1cn(-c2cc(N)cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)c2)cn1.Nc1nccc(-c2ccc(F)cc2)n1.Nc1nccc(Cl)n1.O=[N+]([O-])c1cc(Br)cc(CBr)c1.OB(O)c1ccc(F)cc1.
What is the InChIKey of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate?
The InChIKey is MJMFJDRNNYSYPX-DONXYUJPSA-N. The full InChI is InChI=1S/C39H43FN8O3.C34H35FN8O.C21H29N5O4.C21H31N5O2.C19H16FN3O2.C18H14FN3O2.C17H24BrN3O4.C10H8FN3.C10H20N2O2.C9H9IO2.C7H5Br2NO2.C6H6BFO2.C4H4ClN3/c1-25-8-9-29(19-35(25)46-37-41-15-14-34(45-37)28-10-12-30(40)13-11-28)36(49)43-32-17-27(18-33(20-32)48-21-26(2)42-24-48)22-47-16-6-7-31(23-47)44-38(50)51-39(3,4)5;1-22-5-6-26(16-32(22)41-34-37-12-11-31(40-34)25-7-9-27(35)10-8-25)33(44)39-29-14-24(19-42-13-3-4-28(36)20-42)15-30(17-29)43-18-23(2)38-21-43;1-15-11-25(14-22-15)18-8-16(9-19(10-18)26(28)29)12-24-7-5-6-17(13-24)23-20(27)30-21(2,3)4;1-15-11-26(14-23-15)19-9-16(8-17(22)10-19)12-25-7-5-6-18(13-25)24-20(27)28-21(2,3)4;1-12-3-4-14(18(24)25-2)11-17(12)23-19-21-10-9-16(22-19)13-5-7-15(20)8-6-13;1-11-2-3-13(17(23)24)10-16(11)22-18-20-9-8-15(21-18)12-4-6-14(19)7-5-12;1-17(2,3)25-16(22)19-14-5-4-6-20(11-14)10-12-7-13(18)9-15(8-12)21(23)24;11-8-3-1-7(2-4-8)9-5-6-13-10(12)14-9;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-6-3-4-7(5-8(6)10)9(11)12-2;8-4-5-1-6(9)3-7(2-5)10(11)12;8-6-3-1-5(2-4-6)7(9)10;5-3-1-2-7-4(6)8-3/h8-15,17-21,24,31H,6-7,16,22-23H2,1-5H3,(H,43,49)(H,44,50)(H,41,45,46);5-12,14-18,21,28H,3-4,13,19-20,36H2,1-2H3,(H,39,44)(H,37,40,41);8-11,14,17H,5-7,12-13H2,1-4H3,(H,23,27);8-11,14,18H,5-7,12-13,22H2,1-4H3,(H,24,27);3-11H,1-2H3,(H,21,22,23);2-10H,1H3,(H,23,24)(H,20,21,22);7-9,14H,4-6,10-11H2,1-3H3,(H,19,22);1-6H,(H2,12,13,14);8,11H,4-7H2,1-3H3,(H,12,13);3-5H,1-2H3;1-3H,4H2;1-4,9-10H;1-2H,(H2,6,7,8)/t31-;28-;17-;18-;;;14-;;8-;;;;/m0000..0.0..../s1.
What are the key properties of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate?
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate has a molecular weight of 4387.47 g/mol, XLogP of 41.39, 44 rotatable bonds, 19 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide;1-bromo-3-(bromomethyl)-5-nitrobenzene;tert-butyl N-[(3S)-1-[[3-amino-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[(3-bromo-5-nitrophenyl)methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-nitrophenyl]methyl]piperidin-3-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;4-chloropyrimidin-2-amine;(4-fluorophenyl)boronic acid;4-(4-fluorophenyl)pyrimidin-2-amine;3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid;methyl 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoate;methyl 3-iodo-4-methylbenzoate is sourced from PubChem (CID 163774808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).