C110H140Cl3F3N24O8S4 — CID 164997906
4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 164997906) has the molecular formula C110H140Cl3F3N24O8S4 and a molecular weight of 2218.11 g/mol. Its IUPAC name is 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide.
| Compound Name | 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide |
|---|---|
| PubChem CID | 164997906 |
| Molecular Formula | C110H140Cl3F3N24O8S4 |
| Molecular Weight | 2218.11 g/mol |
| Exact Mass | 2214.92 |
| IUPAC Name | 4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide |
| SMILES | Cc1cnc(Nc2cc(F)cc(N3CCN(C)CC3)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)cc1Nc1ccc2c(c1)N(S(=O)(=O)C(C)(C)C)CC2.Cc1cnc(Nc2ccc(C3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(C3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1 |
| InChI | InChI=1S/C30H38FN5O2S.C27H34ClFN6O2S.C27H35ClN6O2S.C26H33ClFN7O2S/c1-20-19-32-29(34-23-8-9-25(26(31)16-23)21-10-13-35(5)14-11-21)18-27(20)33-24-7-6-22-12-15-36(28(22)17-24)39(37,38)30(2,3)4;1-17-16-30-26(32-19-6-8-21(23(29)14-19)18-10-12-35(5)13-11-18)33-25(17)31-20-7-9-22(28)24(15-20)34-38(36,37)27(2,3)4;1-18-17-29-26(31-21-8-6-19(7-9-21)20-12-14-34(5)15-13-20)32-25(18)30-22-10-11-23(28)24(16-22)33-37(35,36)27(2,3)4;1-17-16-29-25(31-20-12-18(28)13-21(14-20)35-10-8-34(5)9-11-35)32-24(17)30-19-6-7-22(27)23(15-19)33-38(36,37)26(2,3)4/h6-9,16-19,21H,10-15H2,1-5H3,(H2,32,33,34);6-9,14-16,18,34H,10-13H2,1-5H3,(H2,30,31,32,33);6-11,16-17,20,33H,12-15H2,1-5H3,(H2,29,30,31,32);6-7,12-16,33H,8-11H2,1-5H3,(H2,29,30,31,32) |
| InChIKey | HUTUMTVVIWREIB-UHFFFAOYSA-N |
| XLogP | 24.36 |
| TPSA | 378.56 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 152 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2218.11 |
| LogP ≤ 5 | 24.36 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 28 |