C86H76Cl3F3N26O3 — CID 159055151
1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine (PubChem CID 159055151) has the molecular formula C86H76Cl3F3N26O3 and a molecular weight of 1685.09 g/mol. Its IUPAC name is 1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine.
| Compound Name | 1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine |
|---|---|
| PubChem CID | 159055151 |
| Molecular Formula | C86H76Cl3F3N26O3 |
| Molecular Weight | 1685.09 g/mol |
| Exact Mass | 1682.56 |
| IUPAC Name | 1-[1-[7-chloro-5-[[4-(4-propyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone;7-chloro-N-(4-pyridin-2-ylpyrimidin-2-yl)-3H-benzimidazol-5-amine;2-methyl-N-(4-pyridin-2-ylpyrimidin-2-yl)-7-(trifluoromethyl)-3H-benzimidazol-5-amine |
| SMILES | CCCc1ccnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCC(N6CCCC6=O)CC5)cc4c3)n2)c1.Cc1nc2c(C(F)(F)F)cc(Nc3nccc(-c4ccccn4)n3)cc2[nH]1.Clc1cc(Nc2nccc(-c3ccccn3)n2)cc2[nH]cnc12.O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)cc(Cl)c2[nH]1)N1CCCCN1 |
| InChI | InChI=1S/C30H32ClN7O2.C22H20ClN7O.C18H13F3N6.C16H11ClN6/c1-2-4-19-6-10-32-25(15-19)24-7-11-33-30(36-24)34-21-16-20-17-26(35-28(20)23(31)18-21)29(40)37-13-8-22(9-14-37)38-12-3-5-27(38)39;23-16-13-15(27-22-25-9-6-18(29-22)17-5-1-2-7-24-17)11-14-12-19(28-20(14)16)21(31)30-10-4-3-8-26-30;1-10-24-15-9-11(8-12(16(15)25-10)18(19,20)21)26-17-23-7-5-14(27-17)13-4-2-3-6-22-13;17-11-7-10(8-14-15(11)21-9-20-14)22-16-19-6-4-13(23-16)12-3-1-2-5-18-12/h6-7,10-11,15-18,22,35H,2-5,8-9,12-14H2,1H3,(H,33,34,36);1-2,5-7,9,11-13,26,28H,3-4,8,10H2,(H,25,27,29);2-9H,1H3,(H,24,25)(H,23,26,27);1-9H,(H,20,21)(H,19,22,23) |
| InChIKey | JXTLOSYAPHXHBS-UHFFFAOYSA-N |
| XLogP | 18.05 |
| TPSA | 364.70 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 121 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1685.09 |
| LogP ≤ 5 | 18.05 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 22 |