C106H128ClN21O8S — CID 158179724
6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 158179724) has the molecular formula C106H128ClN21O8S and a molecular weight of 1891.85 g/mol. Its IUPAC name is 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.
| Compound Name | 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one |
|---|---|
| PubChem CID | 158179724 |
| Molecular Formula | C106H128ClN21O8S |
| Molecular Weight | 1891.85 g/mol |
| Exact Mass | 1889.97 |
| IUPAC Name | 6-[2-(4-acetylcyclohexyl)-4-methylphenyl]-8-(4-methylsulfonylcyclohexyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-acetylpiperidin-3-yl)-2-chlorophenyl]-8-ethyl-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-acetylpiperidin-2-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one |
| SMILES | CC(=O)C1CCC(c2cc(C)ccc2-c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(C3CCC(S(C)(=O)=O)CC3)c2=O)CC1.CC(=O)N1CCCCC1c1ccc(-c2cc3cnc(Nc4ccc(NC5CCN(C)C5)cc4)nc3n(C(C)C)c2=O)nc1.CCn1c(=O)c(-c2ccc(C3CCCN(C(C)=O)C3)cc2Cl)cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc21 |
| InChI | InChI=1S/C40H50N6O4S.C33H38ClN7O2.C33H40N8O2/c1-25-6-19-35(36(21-25)28-9-7-27(8-10-28)26(2)47)37-22-29-23-42-40(44-31-13-11-30(12-14-31)43-32-5-4-20-41-24-32)45-38(29)46(39(37)48)33-15-17-34(18-16-33)51(3,49)50;1-3-41-31-24(19-36-33(39-31)38-26-9-7-25(8-10-26)37-27-12-14-35-15-13-27)17-29(32(41)43)28-11-6-22(18-30(28)34)23-5-4-16-40(20-23)21(2)42;1-21(2)41-31-24(19-35-33(38-31)37-26-11-9-25(10-12-26)36-27-14-16-39(4)20-27)17-28(32(41)43)29-13-8-23(18-34-29)30-7-5-6-15-40(30)22(3)42/h6,11-14,19,21-23,27-28,32-34,41,43H,4-5,7-10,15-18,20,24H2,1-3H3,(H,42,44,45);6-11,17-19,23,27,35,37H,3-5,12-16,20H2,1-2H3,(H,36,38,39);8-13,17-19,21,27,30,36H,5-7,14-16,20H2,1-4H3,(H,35,37,38) |
| InChIKey | FYKZRVFVMQWHFJ-UHFFFAOYSA-N |
| XLogP | 18.20 |
| TPSA | 347.54 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 137 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1891.85 |
| LogP ≤ 5 | 18.20 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 27 |