5YQ
Summary
| Name: | 2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid |
| Formula: | C16 H13 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 307.307 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]pyridine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H13N5O2/c22-15(23)12-3-6-18-14(8-12)13-4-7-19-16(21-13)20-10-11-2-1-5-17-9-11/h1-9H,10H2,(H,22,23)(H,19,20,21) |
| InChIKey | InChI | 1.03 | YUSWODBVCDCVMS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccnc(c1)c2ccnc(NCc3cccnc3)n2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccnc(c1)c2ccnc(NCc3cccnc3)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cnc1)CNc2nccc(n2)c3cc(ccn3)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cnc1)CNc2nccc(n2)c3cc(ccn3)C(=O)O |
