C184H255F7N48O6 — CID 167553775
N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;4-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]butan-1-ol;2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]ethanol;5-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]pentan-1-ol;3-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]propan-1-ol;3-[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]propan-1-ol;N-[3-fluoro-4-[4-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 167553775) has the molecular formula C184H255F7N48O6 and a molecular weight of 3368.38 g/mol. Its IUPAC name is N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;4-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]butan-1-ol;2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]ethanol;5-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]pentan-1-ol;3-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]propan-1-ol;3-[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]propan-1-ol;N-[3-fluoro-4-[4-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.
| Compound Name | N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;4-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]butan-1-ol;2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]ethanol;5-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]pentan-1-ol;3-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]propan-1-ol;3-[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]propan-1-ol;N-[3-fluoro-4-[4-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine |
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| PubChem CID | 167553775 |
| Molecular Formula | C184H255F7N48O6 |
| Molecular Weight | 3368.38 g/mol |
| Exact Mass | 3366.10 |
| IUPAC Name | N-[4-[4-[2-ethoxyethyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;4-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]butan-1-ol;2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]ethanol;5-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]pentan-1-ol;3-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]propan-1-ol;3-[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]propan-1-ol;N-[3-fluoro-4-[4-[methyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine |
| SMILES | CCCN(C)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1.CCOCCN(C)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1.Cc1cnc(Nc2ccc(N3CCC(CCCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(N3CCC(N(C)CCCCCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(N3CCC(N(C)CCCCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(N3CCC(N(C)CCCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1 |
| InChI | InChI=1S/C28H40FN7O.2C27H38FN7O.C26H36FN7O.C26H36FN7.C25H34FN7O.C25H33FN6O/c1-20(2)36-19-22(18-31-36)27-21(3)17-30-28(33-27)32-23-8-9-26(25(29)16-23)35-13-10-24(11-14-35)34(4)12-6-5-7-15-37;1-19(2)35-18-21(17-30-35)26-20(3)16-29-27(32-26)31-22-7-8-25(24(28)15-22)34-12-9-23(10-13-34)33(4)11-5-6-14-36;1-6-36-14-13-33(5)23-9-11-34(12-10-23)25-8-7-22(15-24(25)28)31-27-29-16-20(4)26(32-27)21-17-30-35(18-21)19(2)3;1-18(2)34-17-20(16-29-34)25-19(3)15-28-26(31-25)30-21-6-7-24(23(27)14-21)33-11-8-22(9-12-33)32(4)10-5-13-35;1-6-11-32(5)22-9-12-33(13-10-22)24-8-7-21(14-23(24)27)30-26-28-15-19(4)25(31-26)20-16-29-34(17-20)18(2)3;1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34;1-17(2)32-16-20(15-28-32)24-18(3)14-27-25(30-24)29-21-6-7-23(22(26)13-21)31-10-8-19(9-11-31)5-4-12-33/h8-9,16-20,24,37H,5-7,10-15H2,1-4H3,(H,30,32,33);7-8,15-19,23,36H,5-6,9-14H2,1-4H3,(H,29,31,32);7-8,15-19,23H,6,9-14H2,1-5H3,(H,29,31,32);6-7,14-18,22,35H,5,8-13H2,1-4H3,(H,28,30,31);7-8,14-18,22H,6,9-13H2,1-5H3,(H,28,30,31);5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30);6-7,13-17,19,33H,4-5,8-12H2,1-3H3,(H,27,29,30) |
| InChIKey | CSXNSMGFWGPAOX-UHFFFAOYSA-N |
| XLogP | 33.93 |
| TPSA | 541.91 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 54 |
| Rotatable Bonds | 64 |
| Heavy Atoms | 245 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3368.38 |
| LogP ≤ 5 | 33.93 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 54 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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