8II
Summary
| Name: | 3-({4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl}amino)propan-1-ol |
| Formula: | C18 H18 Cl N5 O |
| Formal charge: | 0 |
| Formula weight: | 355.821 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-({4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl}amino)propan-1-ol |
| OpenEye OEToolkits | 2.0.7 | 3-[[4-[2-[(3-chlorophenyl)amino]pyrimidin-4-yl]pyridin-2-yl]amino]propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCCCNc1nccc(c1)c1ccnc(Nc2cc(Cl)ccc2)n1 |
| InChI | InChI | 1.03 | InChI=1S/C18H18ClN5O/c19-14-3-1-4-15(12-14)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H,22,23,24) |
| InChIKey | InChI | 1.03 | IYNDTACKOAXKBJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCCNc1cc(ccn1)c2ccnc(Nc3cccc(Cl)c3)n2 |
| SMILES | CACTVS | 3.385 | OCCCNc1cc(ccn1)c2ccnc(Nc3cccc(Cl)c3)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)Nc2nccc(n2)c3ccnc(c3)NCCCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)Nc2nccc(n2)c3ccnc(c3)NCCCO |
