YQN
Summary
| Name: | ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2,6-bis(oxidanylidene)-5~{H}-pyrimidine-5-carboxamide |
| Formula: | C28 H33 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 503.593 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2,6-bis(oxidanylidene)-5~{H}-pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H33N5O4/c1-28(2,3)19-11-13-21(14-12-19)33(26(36)22-17-30-27(37)32-24(22)34)23(18-8-7-15-29-16-18)25(35)31-20-9-5-4-6-10-20/h7-8,11-17,20,22-23H,4-6,9-10H2,1-3H3,(H,31,35)(H,32,34,37)/t22-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | IZDUHWAQOVIQDS-GOTSBHOMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1ccc(cc1)N([C@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)[C@H]4C=NC(=O)NC4=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)[CH]4C=NC(=O)NC4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1ccc(cc1)N([C@@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O)C4C=NC(=O)NC4=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)C4C=NC(=O)NC4=O |
