A1JXX
Summary
| Name: | ~{N}-(2-methoxyphenyl)-4-[[3-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)amino]cyclobutyl]carbonylamino]benzamide |
| Formula: | C27 H25 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 483.519 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(2-methoxyphenyl)-4-[[3-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)amino]cyclobutyl]carbonylamino]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H25N5O4/c1-36-23-9-5-4-8-22(23)30-24(33)16-10-12-18(13-11-16)28-25(34)17-14-19(15-17)29-27-31-21-7-3-2-6-20(21)26(35)32-27/h2-13,17,19H,14-15H2,1H3,(H,28,34)(H,30,33)(H2,29,31,32,35)/t17-,19+ |
| InChIKey | InChI | 1.06 | IPFCWDJPGQBRMX-IZAXUBKRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccccc1NC(=O)c2ccc(NC(=O)[C@@H]3C[C@@H](C3)NC4=Nc5ccccc5C(=O)N4)cc2 |
| SMILES | CACTVS | 3.385 | COc1ccccc1NC(=O)c2ccc(NC(=O)[CH]3C[CH](C3)NC4=Nc5ccccc5C(=O)N4)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccccc1NC(=O)c2ccc(cc2)NC(=O)C3CC(C3)NC4=Nc5ccccc5C(=O)N4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccccc1NC(=O)c2ccc(cc2)NC(=O)C3CC(C3)NC4=Nc5ccccc5C(=O)N4 |
