C101H109Cl4N31O4 — CID 159519582
[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;1-[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-2-(1-methylpiperidin-3-yl)ethanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1H-indole-2-carboxamide (PubChem CID 159519582) has the molecular formula C101H109Cl4N31O4 and a molecular weight of 1963.01 g/mol. Its IUPAC name is [7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;1-[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-2-(1-methylpiperidin-3-yl)ethanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1H-indole-2-carboxamide.
| Compound Name | [7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;1-[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-2-(1-methylpiperidin-3-yl)ethanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1H-indole-2-carboxamide |
|---|---|
| PubChem CID | 159519582 |
| Molecular Formula | C101H109Cl4N31O4 |
| Molecular Weight | 1963.01 g/mol |
| Exact Mass | 1959.80 |
| IUPAC Name | [7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[4-(dimethylamino)piperidin-1-yl]methanone;1-[7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-2-(1-methylpiperidin-3-yl)ethanone;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-1H-indole-2-carboxamide;7-chloro-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1H-indole-2-carboxamide |
| SMILES | CN(C)C1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)CC1.CN1CCCC(CC(=O)c2cc3cc(Nc4nccc(-c5cn(C)cn5)n4)cc(Cl)c3[nH]2)C1.CN1CCc2ccc(NC(=O)c3cc4cc(Nc5nccc(-c6cn(C)cn6)n5)cc(Cl)c4[nH]3)cc2CC1.Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NC(C)(C)CN5CCCC5)cc4c3)n2)c1 |
| InChI | InChI=1S/C28H27ClN8O.C25H29ClN8O.C24H27ClN8O.C24H26ClN7O/c1-36-9-6-17-3-4-20(11-18(17)7-10-36)32-27(38)24-13-19-12-21(14-22(29)26(19)34-24)33-28-30-8-5-23(35-28)25-15-37(2)16-31-25;1-25(2,14-34-8-4-5-9-34)32-23(35)20-11-16-10-17(12-18(26)22(16)30-20)29-24-27-7-6-19(31-24)21-13-33(3)15-28-21;1-31(2)17-5-8-33(9-6-17)23(34)20-11-15-10-16(12-18(25)22(15)29-20)28-24-26-7-4-19(30-24)21-13-32(3)14-27-21;1-31-7-3-4-15(12-31)8-22(33)20-10-16-9-17(11-18(25)23(16)29-20)28-24-26-6-5-19(30-24)21-13-32(2)14-27-21/h3-5,8,11-16,34H,6-7,9-10H2,1-2H3,(H,32,38)(H,30,33,35);6-7,10-13,15,30H,4-5,8-9,14H2,1-3H3,(H,32,35)(H,27,29,31);4,7,10-14,17,29H,5-6,8-9H2,1-3H3,(H,26,28,30);5-6,9-11,13-15,29H,3-4,7-8,12H2,1-2H3,(H,26,28,30) |
| InChIKey | MBQDMKIXZHNGPE-UHFFFAOYSA-N |
| XLogP | 17.99 |
| TPSA | 394.22 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 140 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1963.01 |
| LogP ≤ 5 | 17.99 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 28 |