C252H295F20N65O4S — CID 159914225
N-[5-[1-(4-amino-4-methylpiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-methyl-4-(methylamino)piperidin-1-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-4-methylpiperidin-4-ol;1-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperidin-4-one (PubChem CID 159914225) has the molecular formula C252H295F20N65O4S and a molecular weight of 4710.61 g/mol. Its IUPAC name is N-[5-[1-(4-amino-4-methylpiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-methyl-4-(methylamino)piperidin-1-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-4-methylpiperidin-4-ol;1-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperidin-4-one.
| Compound Name | N-[5-[1-(4-amino-4-methylpiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-methyl-4-(methylamino)piperidin-1-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-4-methylpiperidin-4-ol;1-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperidin-4-one |
|---|---|
| PubChem CID | 159914225 |
| Molecular Formula | C252H295F20N65O4S |
| Molecular Weight | 4710.61 g/mol |
| Exact Mass | 4707.43 |
| IUPAC Name | N-[5-[1-(4-amino-4-methylpiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(4,4-difluoropiperidin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[(1S)-1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[1-[4-methyl-4-(methylamino)piperidin-1-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;1-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]-4-methylpiperidin-4-ol;1-[(1R)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]ethyl]piperidin-4-one |
| SMILES | CCN1CCC(C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCC([C@@H](C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CCN1CCC([C@H](C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CNC1(C)CCN(C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(C)N5CCC(C)(N)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(C)N5CCC(C)(O)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(C)N5CCC(F)(F)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(C)N5CCS(=O)(=O)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc([C@@H](C)N5CCC(=O)CC5)cn4)ncc3F)cc2n1C(C)C |
| InChI | InChI=1S/C29H36F2N8.3C29H35F2N7.C28H34F2N8.C28H33F2N7O.C27H29F4N7.C27H29F2N7O.C26H29F2N7O2S/c1-17(2)39-19(4)35-27-22(30)13-21(14-24(27)39)26-23(31)16-34-28(37-26)36-25-8-7-20(15-33-25)18(3)38-11-9-29(5,32-6)10-12-38;3*1-6-37-11-9-20(10-12-37)18(4)21-7-8-26(32-15-21)35-29-33-16-24(31)27(36-29)22-13-23(30)28-25(14-22)38(17(2)3)19(5)34-28;1-16(2)38-18(4)34-26-21(29)12-20(13-23(26)38)25-22(30)15-33-27(36-25)35-24-7-6-19(14-32-24)17(3)37-10-8-28(5,31)9-11-37;1-16(2)37-18(4)33-26-21(29)12-20(13-23(26)37)25-22(30)15-32-27(35-25)34-24-7-6-19(14-31-24)17(3)36-10-8-28(5,38)9-11-36;1-15(2)38-17(4)34-25-20(28)11-19(12-22(25)38)24-21(29)14-33-26(36-24)35-23-6-5-18(13-32-23)16(3)37-9-7-27(30,31)8-10-37;1-15(2)36-17(4)32-26-21(28)11-19(12-23(26)36)25-22(29)14-31-27(34-25)33-24-6-5-18(13-30-24)16(3)35-9-7-20(37)8-10-35;1-15(2)35-17(4)31-25-20(27)11-19(12-22(25)35)24-21(28)14-30-26(33-24)32-23-6-5-18(13-29-23)16(3)34-7-9-38(36,37)10-8-34/h7-8,13-18,32H,9-12H2,1-6H3,(H,33,34,36,37);3*7-8,13-18,20H,6,9-12H2,1-5H3,(H,32,33,35,36);6-7,12-17H,8-11,31H2,1-5H3,(H,32,33,35,36);6-7,12-17,38H,8-11H2,1-5H3,(H,31,32,34,35);5-6,11-16H,7-10H2,1-4H3,(H,32,33,35,36);5-6,11-16H,7-10H2,1-4H3,(H,30,31,33,34);5-6,11-16H,7-10H2,1-4H3,(H,29,30,32,33)/t;2*18-;;;;;16-;/m.10....1./s1 |
| InChIKey | NXOLRPLUDPJYBC-SWVFYZOFSA-N |
| XLogP | 53.93 |
| TPSA | 755.33 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 69 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 342 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4710.61 |
| LogP ≤ 5 | 53.93 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 69 |