C109H135F6N37O5 — CID 167599186
1-[1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]-3-methylurea;1-[4-(3,5-dimethyl-1-piperidin-3-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-5-fluoro-N-methylbenzimidazol-2-amine;1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-5-fluoro-N-methylbenzimidazol-2-amine;5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine (PubChem CID 167599186) has the molecular formula C109H135F6N37O5 and a molecular weight of 2157.52 g/mol. Its IUPAC name is 1-[1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]-3-methylurea;1-[4-(3,5-dimethyl-1-piperidin-3-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-5-fluoro-N-methylbenzimidazol-2-amine;1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-5-fluoro-N-methylbenzimidazol-2-amine;5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine.
| Compound Name | 1-[1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]-3-methylurea;1-[4-(3,5-dimethyl-1-piperidin-3-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-5-fluoro-N-methylbenzimidazol-2-amine;1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-5-fluoro-N-methylbenzimidazol-2-amine;5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine |
|---|---|
| PubChem CID | 167599186 |
| Molecular Formula | C109H135F6N37O5 |
| Molecular Weight | 2157.52 g/mol |
| Exact Mass | 2156.14 |
| IUPAC Name | 1-[1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]-3-methylurea;1-[4-(3,5-dimethyl-1-piperidin-3-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-5-fluoro-N-methylbenzimidazol-2-amine;1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-5-fluoro-N-methylbenzimidazol-2-amine;5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine |
| SMILES | CNC(=O)Nc1nc2ccccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C)cc(N2CCOC[C@H]2C)n1.CNc1nc2cc(F)ccc2n1-c1nc(-c2c(C(F)(F)F)nn(C3CCCNC3)c2C)cc(N2CCOC[C@H]2C)n1.CNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCCNC3)c2C)cc(N2CCOC[C@H]2C)n1.CNc1nc2cc(F)ccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C)cc(N2CCOC[C@H]2C)n1 |
| InChI | InChI=1S/C28H36N10O2.C27H31F4N9O.2C27H34FN9O/c1-17-16-40-14-13-36(17)24-15-22(25-18(2)35-38(19(25)3)20-9-11-30-12-10-20)32-26(33-24)37-23-8-6-5-7-21(23)31-27(37)34-28(39)29-4;1-15-14-41-10-9-38(15)22-12-20(23-16(2)40(18-5-4-8-33-13-18)37-24(23)27(29,30)31)35-26(36-22)39-21-7-6-17(28)11-19(21)34-25(39)32-3;1-16-15-38-12-11-35(16)24-14-22(25-17(2)34-37(18(25)3)20-7-9-30-10-8-20)32-27(33-24)36-23-6-5-19(28)13-21(23)31-26(36)29-4;1-16-15-38-11-10-35(16)24-13-22(25-17(2)34-37(18(25)3)20-6-5-9-30-14-20)32-27(33-24)36-23-8-7-19(28)12-21(23)31-26(36)29-4/h5-8,15,17,20,30H,9-14,16H2,1-4H3,(H2,29,31,34,39);6-7,11-12,15,18,33H,4-5,8-10,13-14H2,1-3H3,(H,32,34);5-6,13-14,16,20,30H,7-12,15H2,1-4H3,(H,29,31);7-8,12-13,16,20,30H,5-6,9-11,14-15H2,1-4H3,(H,29,31)/t17-;15-,18?;16-;16-,20?/m1111/s1 |
| InChIKey | JMNFUIWKJIUHKR-PWIGGKSOSA-N |
| XLogP | 14.79 |
| TPSA | 420.90 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 157 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2157.52 |
| LogP ≤ 5 | 14.79 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 40 |