YDA
Summary
| Name: | 1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide |
| Formula: | C28 H34 N10 O2 |
| Formal charge: | 0 |
| Formula weight: | 542.635 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H34N10O2/c1-28(2,3)38-15-25(34-35-38)26(39)32-24-8-10-37(21-16-40-17-21)13-19-11-18(5-6-22(19)24)23-7-9-29-27(33-23)31-20-12-30-36(4)14-20/h5-7,9,11-12,14-15,21,24H,8,10,13,16-17H2,1-4H3,(H,32,39)(H,29,31,33)/t24-/m1/s1 |
| InChIKey | InChI | 1.03 | JSAQBOQCZJHWMA-XMMPIXPASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(Nc2nccc(n2)c3ccc4[C@@H](CCN(Cc4c3)C5COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1 |
| SMILES | CACTVS | 3.385 | Cn1cc(Nc2nccc(n2)c3ccc4[CH](CCN(Cc4c3)C5COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)n1cc(nn1)C(=O)N[C@@H]2CCN(Cc3c2ccc(c3)c4ccnc(n4)Nc5cnn(c5)C)C6COC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)n1cc(nn1)C(=O)NC2CCN(Cc3c2ccc(c3)c4ccnc(n4)Nc5cnn(c5)C)C6COC6 |
