A1H46
Summary
| Name: | ~{N}-[(1~{S},3~{R})-3-[[5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]-1-methyl-cyclohexyl]-5-[4-(dimethylamino)butanoylamino]pyridine-2-carboxamide |
| Formula: | C31 H37 Cl N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 589.131 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S},3~{R})-3-[[5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]-1-methyl-cyclohexyl]-5-[4-(dimethylamino)butanoylamino]pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H37ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,9-10,12-13,17-20,34H,6-8,11,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/t20-,31+/m1/s1 |
| InChIKey | InChI | 1.06 | RKBUTLKOTGZCGA-QJWGWKRISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)CCCC(=O)Nc1ccc(nc1)C(=O)N[C@@]2(C)CCC[C@H](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45 |
| SMILES | CACTVS | 3.385 | CN(C)CCCC(=O)Nc1ccc(nc1)C(=O)N[C]2(C)CCC[CH](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@]1(CCC[C@H](C1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)NC(=O)c5ccc(cn5)NC(=O)CCCN(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCCC(C1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)NC(=O)c5ccc(cn5)NC(=O)CCCN(C)C |
