C184H268F6N50O4 — CID 167592157
N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[(3S)-3-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[methyl-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[methyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 167592157) has the molecular formula C184H268F6N50O4 and a molecular weight of 3358.50 g/mol. Its IUPAC name is N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[(3S)-3-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[methyl-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[methyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.
| Compound Name | N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[(3S)-3-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[methyl-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[methyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine |
|---|---|
| PubChem CID | 167592157 |
| Molecular Formula | C184H268F6N50O4 |
| Molecular Weight | 3358.50 g/mol |
| Exact Mass | 3356.22 |
| IUPAC Name | N-[4-[4-[ethyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[(3S)-3-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[methyl-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[methyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-[3-fluoro-4-[4-[2-morpholin-4-ylethyl(propyl)amino]piperidin-1-yl]phenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine |
| SMILES | CCCN(CCN1CCOCC1)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1.CCCN1CCN(CCN(C)C2CCN(c3ccc(Nc4ncc(C)c(-c5cnn(C(C)C)c5)n4)cc3F)CC2)CC1.CCN(CCN1CCOCC1)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1.Cc1cnc(Nc2ccc(N3CCC(CN(C)CCN4CCOCC4)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(N3CCC(N(C)CCN4CCN(C(C)C)CC4)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1.Cc1cnc(Nc2ccc(N3CCC[C@H](N(C)CCN4CCOCC4)C3)c(F)c2)nc1-c1cnn(C(C)C)c1 |
| InChI | InChI=1S/2C32H48FN9.C31H45FN8O.2C30H43FN8O.C29H41FN8O/c1-23(2)40-17-15-39(16-18-40)14-13-38(6)28-9-11-41(12-10-28)30-8-7-27(19-29(30)33)36-32-34-20-25(5)31(37-32)26-21-35-42(22-26)24(3)4;1-6-11-39-16-18-40(19-17-39)15-14-38(5)28-9-12-41(13-10-28)30-8-7-27(20-29(30)33)36-32-34-21-25(4)31(37-32)26-22-35-42(23-26)24(2)3;1-5-10-38(14-13-37-15-17-41-18-16-37)27-8-11-39(12-9-27)29-7-6-26(19-28(29)32)35-31-33-20-24(4)30(36-31)25-21-34-40(22-25)23(2)3;1-22(2)39-21-25(19-33-39)29-23(3)18-32-30(35-29)34-26-5-6-28(27(31)17-26)38-9-7-24(8-10-38)20-36(4)11-12-37-13-15-40-16-14-37;1-5-37(13-12-36-14-16-40-17-15-36)26-8-10-38(11-9-26)28-7-6-25(18-27(28)31)34-30-32-19-23(4)29(35-30)24-20-33-39(21-24)22(2)3;1-21(2)38-19-23(18-32-38)28-22(3)17-31-29(34-28)33-24-7-8-27(26(30)16-24)37-9-5-6-25(20-37)35(4)10-11-36-12-14-39-15-13-36/h7-8,19-24,28H,9-18H2,1-6H3,(H,34,36,37);7-8,20-24,28H,6,9-19H2,1-5H3,(H,34,36,37);6-7,19-23,27H,5,8-18H2,1-4H3,(H,33,35,36);5-6,17-19,21-22,24H,7-16,20H2,1-4H3,(H,32,34,35);6-7,18-22,26H,5,8-17H2,1-4H3,(H,32,34,35);7-8,16-19,21,25H,5-6,9-15,20H2,1-4H3,(H,31,33,34)/t;;;;;25-/m.....0/s1 |
| InChIKey | IONAKXQASIYWHW-MEWKCDJKSA-N |
| XLogP | 28.88 |
| TPSA | 435.50 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 54 |
| Rotatable Bonds | 61 |
| Heavy Atoms | 244 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3358.50 |
| LogP ≤ 5 | 28.88 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 54 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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