C129H176N24O13 — CID 159538956
1-[3-[6-[cyclohexyl(methyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclopentylmethyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 159538956) has the molecular formula C129H176N24O13 and a molecular weight of 2270.98 g/mol. Its IUPAC name is 1-[3-[6-[cyclohexyl(methyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclopentylmethyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol.
| Compound Name | 1-[3-[6-[cyclohexyl(methyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclopentylmethyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol |
|---|---|
| PubChem CID | 159538956 |
| Molecular Formula | C129H176N24O13 |
| Molecular Weight | 2270.98 g/mol |
| Exact Mass | 2269.38 |
| IUPAC Name | 1-[3-[6-[cyclohexyl(methyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-3-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclopentylmethyl)-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol |
| SMILES | CNCC(O)COc1cccc(-c2cc(CC3CCCCC3)nc(N3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2cc(N(C)C3CCCCC3)nc(-c3cccnc3)n2)c1.CNCC(O)COc1cccc(-c2cc(N(C)C3CCCCC3)nc(-c3cnc4[nH]ccc4c3)n2)c1.CNCC(O)COc1cccc(-c2cc(N(C)C3CCCCC3)nc(N3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N3CCOCC3)nc(CC3CCCC3)c2C)c1 |
| InChI | InChI=1S/C28H34N6O2.C26H33N5O2.C25H37N5O3.2C25H36N4O3/c1-29-17-23(35)18-36-24-10-6-7-19(14-24)25-15-26(34(2)22-8-4-3-5-9-22)33-28(32-25)21-13-20-11-12-30-27(20)31-16-21;1-27-17-22(32)18-33-23-12-6-8-19(14-23)24-15-25(31(2)21-10-4-3-5-11-21)30-26(29-24)20-9-7-13-28-16-20;1-26-17-21(31)18-33-22-10-6-7-19(15-22)23-16-24(29(2)20-8-4-3-5-9-20)28-25(27-23)30-11-13-32-14-12-30;1-18-23(14-19-6-3-4-7-19)27-25(29-10-12-31-13-11-29)28-24(18)20-8-5-9-22(15-20)32-17-21(30)16-26-2;1-26-17-22(30)18-32-23-9-5-8-20(15-23)24-16-21(14-19-6-3-2-4-7-19)27-25(28-24)29-10-12-31-13-11-29/h6-7,10-16,22-23,29,35H,3-5,8-9,17-18H2,1-2H3,(H,30,31);6-9,12-16,21-22,27,32H,3-5,10-11,17-18H2,1-2H3;6-7,10,15-16,20-21,26,31H,3-5,8-9,11-14,17-18H2,1-2H3;5,8-9,15,19,21,26,30H,3-4,6-7,10-14,16-17H2,1-2H3;5,8-9,15-16,19,22,26,30H,2-4,6-7,10-14,17-18H2,1H3 |
| InChIKey | MDYKDMWZHZPJQR-UHFFFAOYSA-N |
| XLogP | 17.10 |
| TPSA | 425.05 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 166 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2270.98 |
| LogP ≤ 5 | 17.10 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 36 |