2J6
Summary
| Name: | 5-fluoro-2-({[3-(pyrimidin-2-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-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol |
| OpenEye OEToolkits | 1.7.6 | 5-fluoranyl-2-[[(3-pyrimidin-2-ylpyridin-2-yl)amino]methyl]phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(c(O)c1)CNc2ncccc2c3ncccn3 |
| InChI | InChI | 1.03 | InChI=1S/C16H13FN4O/c17-12-5-4-11(14(22)9-12)10-21-16-13(3-1-6-18-16)15-19-7-2-8-20-15/h1-9,22H,10H2,(H,18,21) |
| InChIKey | InChI | 1.03 | YTVDOVJPKJLMHL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cc(F)ccc1CNc2ncccc2c3ncccn3 |
| SMILES | CACTVS | 3.385 | Oc1cc(F)ccc1CNc2ncccc2c3ncccn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(nc1)NCc2ccc(cc2O)F)c3ncccn3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(nc1)NCc2ccc(cc2O)F)c3ncccn3 |
