C112H144Cl2F3N21O9 — CID 159032682
1-[3-chloro-5-[4-[cyclohexyl(methyl)amino]-6-[6-(dimethylamino)-3-pyridinyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-[cyclohexyl(methyl)amino]-5-methyl-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclohexyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 159032682) has the molecular formula C112H144Cl2F3N21O9 and a molecular weight of 2056.42 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-[cyclohexyl(methyl)amino]-6-[6-(dimethylamino)-3-pyridinyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-[cyclohexyl(methyl)amino]-5-methyl-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclohexyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
| Compound Name | 1-[3-chloro-5-[4-[cyclohexyl(methyl)amino]-6-[6-(dimethylamino)-3-pyridinyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-[cyclohexyl(methyl)amino]-5-methyl-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclohexyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol |
|---|---|
| PubChem CID | 159032682 |
| Molecular Formula | C112H144Cl2F3N21O9 |
| Molecular Weight | 2056.42 g/mol |
| Exact Mass | 2054.08 |
| IUPAC Name | 1-[3-chloro-5-[4-[cyclohexyl(methyl)amino]-6-[6-(dimethylamino)-3-pyridinyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-[cyclohexyl(methyl)amino]-5-methyl-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclohexyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol |
| SMILES | CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccc(N(C)C)nc3)c(C)c(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cc(Cl)cc(-c2nc(-c3cnc4ccccc4n3)c(C)c(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(C3CCCCC3)cc(N(C)C3CCOCC3)n2)c1 |
| InChI | InChI=1S/C30H35ClN6O2.C29H39ClN6O2.C27H32F3N5O2.C26H38N4O3/c1-19-28(27-17-33-25-11-7-8-12-26(25)34-27)35-29(36-30(19)37(3)22-9-5-4-6-10-22)20-13-21(31)15-24(14-20)39-18-23(38)16-32-2;1-19-27(20-11-12-26(32-16-20)35(3)4)33-28(34-29(19)36(5)23-9-7-6-8-10-23)21-13-22(30)15-25(14-21)38-18-24(37)17-31-2;1-31-16-21(36)17-37-22-10-6-7-18(13-22)26-33-23(19-11-12-24(32-15-19)27(28,29)30)14-25(34-26)35(2)20-8-4-3-5-9-20;1-27-17-22(31)18-33-23-10-6-9-20(15-23)26-28-24(19-7-4-3-5-8-19)16-25(29-26)30(2)21-11-13-32-14-12-21/h7-8,11-15,17,22-23,32,38H,4-6,9-10,16,18H2,1-3H3;11-16,23-24,31,37H,6-10,17-18H2,1-5H3;6-7,10-15,20-21,31,36H,3-5,8-9,16-17H2,1-2H3;6,9-10,15-16,19,21-22,27,31H,3-5,7-8,11-14,17-18H2,1-2H3 |
| InChIKey | JVBNOOIWNXYGGN-UHFFFAOYSA-N |
| XLogP | 19.12 |
| TPSA | 346.07 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 147 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2056.42 |
| LogP ≤ 5 | 19.12 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 30 |