XLW
Summary
| Name: | 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol |
| Formula: | C16 H13 F N4 O |
| Formal charge: | 0 |
| Formula weight: | 296.299 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol |
| OpenEye OEToolkits | 2.0.7 | 5-fluoranyl-2-[[(3-pyrimidin-4-ylpyridin-2-yl)amino]methyl]phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(CNc2ncccc2c2ccncn2)c(O)c1 |
| InChI | InChI | 1.06 | InChI=1S/C16H13FN4O/c17-12-4-3-11(15(22)8-12)9-20-16-13(2-1-6-19-16)14-5-7-18-10-21-14/h1-8,10,22H,9H2,(H,19,20) |
| InChIKey | InChI | 1.06 | GEXFOIODJDMVND-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cc(F)ccc1CNc2ncccc2c3ccncn3 |
| SMILES | CACTVS | 3.385 | Oc1cc(F)ccc1CNc2ncccc2c3ccncn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1)NCc2ccc(cc2O)F)c3ccncn3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1)NCc2ccc(cc2O)F)c3ccncn3 |
