7Y7
Summary
| Name: | 5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide |
| Formula: | C26 H21 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 495.489 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 5-oxidanyl-~{N}-(4-oxidanylidene-3~{H}-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H21N7O4/c34-23-20-12-18(9-10-22(20)28-15-29-23)31-24(35)21-14-30-33(25(21)36)19-8-4-5-16(11-19)13-27-26(37)32-17-6-2-1-3-7-17/h1-12,14-15,36H,13H2,(H,31,35)(H2,27,32,37)(H,28,29,34) |
| InChIKey | InChI | 1.03 | TVWGVVMNUMHISA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1n(ncc1C(=O)Nc2ccc3N=CNC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4 |
| SMILES | CACTVS | 3.385 | Oc1n(ncc1C(=O)Nc2ccc3N=CNC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)C(=O)NC=N5)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)C(=O)NC=N5)O |
