NQW
Summary
| Name: | 5-[[5-chloranyl-2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one |
| Formula: | C23 H31 Cl N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 474.984 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[[5-chloranyl-2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H31ClN6O3/c1-14-12-29(13-15(2)33-14)21-25-11-17(24)20(27-21)26-16-6-7-18-19(10-16)30(22(31)28(18)5)9-8-23(3,4)32/h6-7,10-11,14-15,32H,8-9,12-13H2,1-5H3,(H,25,26,27)/t14-,15+ |
| InChIKey | InChI | 1.03 | JPAZTMKUVSFPAZ-GASCZTMLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN(C[C@H](C)O1)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2 |
| SMILES | CACTVS | 3.385 | C[CH]1CN(C[CH](C)O1)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CN(C[C@@H](O1)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(CC(O1)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl |
