5OA
Summary
| Name: | 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine |
| Synonyms: | SHP836 |
| Formula: | C16 H19 Cl2 N5 |
| Formal charge: | 0 |
| Formula weight: | 352.262 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H19Cl2N5/c1-9-7-23(8-10(2)21-9)16-20-6-12(15(19)22-16)11-4-3-5-13(17)14(11)18/h3-6,9-10,21H,7-8H2,1-2H3,(H2,19,20,22)/t9-,10+ |
| InChIKey | InChI | 1.03 | SKFRRNOLFFQBQU-AOOOYVTPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(C[C@@H](C)N1)c2ncc(c(N)n2)c3cccc(Cl)c3Cl |
| SMILES | CACTVS | 3.385 | C[CH]1CN(C[CH](C)N1)c2ncc(c(N)n2)c3cccc(Cl)c3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@@H]1CN(C[C@@H](N1)C)c2ncc(c(n2)N)c3cccc(c3Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC1CN(CC(N1)C)c2ncc(c(n2)N)c3cccc(c3Cl)Cl |
