1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine

C228H378F3N81O4 — CID 159652750

IUPAC1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
SMILESCC(C)(C)C(=O)N1CCC(CNc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1.CC(C)(C)C(=O)N1CCC(Nc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1.CC1(C(=O)N2CCC(Nc3ccnc(NCc4cn(CCCNCCCNC5CCCCC5)nn4)n3)CC2)CCCCC1.O=C(N1CCC(Nc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1)C(F)(F)F.[C-]#[N+]c1ccc(CN(Cc2cn(CCCNCCCNC3CCCCC3)nn2)c2nccc(NC3CCNCC3)n2)cc1.c1cc(N2CCCCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.c1cc(NC2CCNCC2)nc(N(Cc2cn(CCCNCCCNC3CCCCC3)nn2)Cc2ncc[nH]2)n1.c1cc(NCC2CCNCC2)nc(NCc2cn(CCCNCCCCCC3CCCCC3)nn2)n1
InChIInChI=1S/C32H47N11.C32H54N10O.C30H52N10O.C29H50N10O.C28H46N12.C27H47N9.C26H41F3N10O.C24H41N9/c1-33-27-11-9-26(10-12-27)23-42(32-37-21-15-31(39-32)38-29-13-19-35-20-14-29)24-30-25-43(41-40-30)22-6-17-34-16-5-18-36-28-7-3-2-4-8-28;1-32(15-6-3-7-16-32)30(43)41-22-13-27(14-23-41)37-29-12-20-35-31(38-29)36-24-28-25-42(40-39-28)21-9-18-33-17-8-19-34-26-10-4-2-5-11-26;1-30(2,3)28(41)39-19-12-24(13-20-39)21-34-27-11-17-33-29(36-27)35-22-26-23-40(38-37-26)18-8-15-31-14-7-16-32-25-9-5-4-6-10-25;1-29(2,3)27(40)38-19-12-24(13-20-38)34-26-11-17-32-28(35-26)33-21-25-22-39(37-36-25)18-8-15-30-14-7-16-31-23-9-5-4-6-10-23;1-2-6-23(7-3-1)31-13-4-11-29-12-5-19-40-21-25(37-38-40)20-39(22-27-32-17-18-33-27)28-34-16-10-26(36-28)35-24-8-14-30-15-9-24;1-3-8-23(9-4-1)10-5-2-6-14-28-15-7-19-36-22-25(34-35-36)21-32-27-30-18-13-26(33-27)31-20-24-11-16-29-17-12-24;27-26(28,29)24(40)38-16-9-21(10-17-38)34-23-8-14-32-25(35-23)33-18-22-19-39(37-36-22)15-5-12-30-11-4-13-31-20-6-2-1-3-7-20;1-3-9-21(10-4-1)26-14-7-12-25-13-8-18-33-20-22(30-31-33)19-28-24-27-15-11-23(29-24)32-16-5-2-6-17-32/h9-12,15,21,25,28-29,34-36H,2-8,13-14,16-20,22-24H2,(H,37,38,39);12,20,25-27,33-34H,2-11,13-19,21-24H2,1H3,(H2,35,36,37,38);11,17,23-25,31-32H,4-10,12-16,18-22H2,1-3H3,(H2,33,34,35,36);11,17,22-24,30-31H,4-10,12-16,18-21H2,1-3H3,(H2,32,33,34,35);10,16-18,21,23-24,29-31H,1-9,11-15,19-20,22H2,(H,32,33)(H,34,35,36);13,18,22-24,28-29H,1-12,14-17,19-21H2,(H2,30,31,32,33);8,14,19-21,30-31H,1-7,9-13,15-18H2,(H2,32,33,34,35);11,15,20-21,25-26H,1-10,12-14,16-19H2,(H,27,28,29)
InChIKeyMRTZUIHJEFBLGV-UHFFFAOYSA-N
MW4375.09 g/mol
LogP28.28
Rot. Bonds119

About 1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine

1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine (PubChem CID 159652750) has the molecular formula C228H378F3N81O4 and a molecular weight of 4375.09 g/mol. Its IUPAC name is 1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine.

Molecular Properties

Compound Name1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
PubChem CID159652750
Molecular FormulaC228H378F3N81O4
Molecular Weight4375.09 g/mol
Exact Mass4372.18
IUPAC Name1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
SMILESCC(C)(C)C(=O)N1CCC(CNc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1.CC(C)(C)C(=O)N1CCC(Nc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1.CC1(C(=O)N2CCC(Nc3ccnc(NCc4cn(CCCNCCCNC5CCCCC5)nn4)n3)CC2)CCCCC1.O=C(N1CCC(Nc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1)C(F)(F)F.[C-]#[N+]c1ccc(CN(Cc2cn(CCCNCCCNC3CCCCC3)nn2)c2nccc(NC3CCNCC3)n2)cc1.c1cc(N2CCCCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.c1cc(NC2CCNCC2)nc(N(Cc2cn(CCCNCCCNC3CCCCC3)nn2)Cc2ncc[nH]2)n1.c1cc(NCC2CCNCC2)nc(NCc2cn(CCCNCCCCCC3CCCCC3)nn2)n1
InChIInChI=1S/C32H47N11.C32H54N10O.C30H52N10O.C29H50N10O.C28H46N12.C27H47N9.C26H41F3N10O.C24H41N9/c1-33-27-11-9-26(10-12-27)23-42(32-37-21-15-31(39-32)38-29-13-19-35-20-14-29)24-30-25-43(41-40-30)22-6-17-34-16-5-18-36-28-7-3-2-4-8-28;1-32(15-6-3-7-16-32)30(43)41-22-13-27(14-23-41)37-29-12-20-35-31(38-29)36-24-28-25-42(40-39-28)21-9-18-33-17-8-19-34-26-10-4-2-5-11-26;1-30(2,3)28(41)39-19-12-24(13-20-39)21-34-27-11-17-33-29(36-27)35-22-26-23-40(38-37-26)18-8-15-31-14-7-16-32-25-9-5-4-6-10-25;1-29(2,3)27(40)38-19-12-24(13-20-38)34-26-11-17-32-28(35-26)33-21-25-22-39(37-36-25)18-8-15-30-14-7-16-31-23-9-5-4-6-10-23;1-2-6-23(7-3-1)31-13-4-11-29-12-5-19-40-21-25(37-38-40)20-39(22-27-32-17-18-33-27)28-34-16-10-26(36-28)35-24-8-14-30-15-9-24;1-3-8-23(9-4-1)10-5-2-6-14-28-15-7-19-36-22-25(34-35-36)21-32-27-30-18-13-26(33-27)31-20-24-11-16-29-17-12-24;27-26(28,29)24(40)38-16-9-21(10-17-38)34-23-8-14-32-25(35-23)33-18-22-19-39(37-36-22)15-5-12-30-11-4-13-31-20-6-2-1-3-7-20;1-3-9-21(10-4-1)26-14-7-12-25-13-8-18-33-20-22(30-31-33)19-28-24-27-15-11-23(29-24)32-16-5-2-6-17-32/h9-12,15,21,25,28-29,34-36H,2-8,13-14,16-20,22-24H2,(H,37,38,39);12,20,25-27,33-34H,2-11,13-19,21-24H2,1H3,(H2,35,36,37,38);11,17,23-25,31-32H,4-10,12-16,18-22H2,1-3H3,(H2,33,34,35,36);11,17,22-24,30-31H,4-10,12-16,18-21H2,1-3H3,(H2,32,33,34,35);10,16-18,21,23-24,29-31H,1-9,11-15,19-20,22H2,(H,32,33)(H,34,35,36);13,18,22-24,28-29H,1-12,14-17,19-21H2,(H2,30,31,32,33);8,14,19-21,30-31H,1-7,9-13,15-18H2,(H2,32,33,34,35);11,15,20-21,25-26H,1-10,12-14,16-19H2,(H,27,28,29)
InChIKeyMRTZUIHJEFBLGV-UHFFFAOYSA-N
XLogP28.28
TPSA948.85 Ų
H-Bond Donors32
H-Bond Acceptors79
Rotatable Bonds119
Heavy Atoms316
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004375.09
LogP ≤ 528.28
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1079

Computed Properties (RDKit)

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

Analyze 1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?
The IUPAC name of 1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine (CID 159652750) is 1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine.
What is the SMILES notation for 1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?
The canonical SMILES for 1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine is CC(C)(C)C(=O)N1CCC(CNc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1.CC(C)(C)C(=O)N1CCC(Nc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1.CC1(C(=O)N2CCC(Nc3ccnc(NCc4cn(CCCNCCCNC5CCCCC5)nn4)n3)CC2)CCCCC1.O=C(N1CCC(Nc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1)C(F)(F)F.[C-]#[N+]c1ccc(CN(Cc2cn(CCCNCCCNC3CCCCC3)nn2)c2nccc(NC3CCNCC3)n2)cc1.c1cc(N2CCCCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.c1cc(NC2CCNCC2)nc(N(Cc2cn(CCCNCCCNC3CCCCC3)nn2)Cc2ncc[nH]2)n1.c1cc(NCC2CCNCC2)nc(NCc2cn(CCCNCCCCCC3CCCCC3)nn2)n1.
What is the InChIKey of 1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?
The InChIKey is MRTZUIHJEFBLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N11.C32H54N10O.C30H52N10O.C29H50N10O.C28H46N12.C27H47N9.C26H41F3N10O.C24H41N9/c1-33-27-11-9-26(10-12-27)23-42(32-37-21-15-31(39-32)38-29-13-19-35-20-14-29)24-30-25-43(41-40-30)22-6-17-34-16-5-18-36-28-7-3-2-4-8-28;1-32(15-6-3-7-16-32)30(43)41-22-13-27(14-23-41)37-29-12-20-35-31(38-29)36-24-28-25-42(40-39-28)21-9-18-33-17-8-19-34-26-10-4-2-5-11-26;1-30(2,3)28(41)39-19-12-24(13-20-39)21-34-27-11-17-33-29(36-27)35-22-26-23-40(38-37-26)18-8-15-31-14-7-16-32-25-9-5-4-6-10-25;1-29(2,3)27(40)38-19-12-24(13-20-38)34-26-11-17-32-28(35-26)33-21-25-22-39(37-36-25)18-8-15-30-14-7-16-31-23-9-5-4-6-10-23;1-2-6-23(7-3-1)31-13-4-11-29-12-5-19-40-21-25(37-38-40)20-39(22-27-32-17-18-33-27)28-34-16-10-26(36-28)35-24-8-14-30-15-9-24;1-3-8-23(9-4-1)10-5-2-6-14-28-15-7-19-36-22-25(34-35-36)21-32-27-30-18-13-26(33-27)31-20-24-11-16-29-17-12-24;27-26(28,29)24(40)38-16-9-21(10-17-38)34-23-8-14-32-25(35-23)33-18-22-19-39(37-36-22)15-5-12-30-11-4-13-31-20-6-2-1-3-7-20;1-3-9-21(10-4-1)26-14-7-12-25-13-8-18-33-20-22(30-31-33)19-28-24-27-15-11-23(29-24)32-16-5-2-6-17-32/h9-12,15,21,25,28-29,34-36H,2-8,13-14,16-20,22-24H2,(H,37,38,39);12,20,25-27,33-34H,2-11,13-19,21-24H2,1H3,(H2,35,36,37,38);11,17,23-25,31-32H,4-10,12-16,18-22H2,1-3H3,(H2,33,34,35,36);11,17,22-24,30-31H,4-10,12-16,18-21H2,1-3H3,(H2,32,33,34,35);10,16-18,21,23-24,29-31H,1-9,11-15,19-20,22H2,(H,32,33)(H,34,35,36);13,18,22-24,28-29H,1-12,14-17,19-21H2,(H2,30,31,32,33);8,14,19-21,30-31H,1-7,9-13,15-18H2,(H2,32,33,34,35);11,15,20-21,25-26H,1-10,12-14,16-19H2,(H,27,28,29).
What are the key properties of 1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?
1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine has a molecular weight of 4375.09 g/mol, XLogP of 28.28, 119 rotatable bonds, 32 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2-dimethylpropan-1-one;[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-(1-methylcyclohexyl)methanone;1-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-(1H-imidazol-2-ylmethyl)-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-[(4-isocyanophenyl)methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine;2-N-[[1-[3-(5-cyclohexylpentylamino)propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[3-[4-[[(4-piperidin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine is sourced from PubChem (CID 159652750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).