D7H
Summary
| Name: | (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide |
| Formula: | C26 H27 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 457.524 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 5-[(2~{S})-2-cyclopropyl-1-ethanoyl-4-[[2-(hydroxymethyl)phenyl]methyl]-2,3-dihydroquinoxalin-6-yl]pyrimidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H27N5O3/c1-16(33)31-22-9-8-18(21-11-28-26(25(27)34)29-12-21)10-23(22)30(14-24(31)17-6-7-17)13-19-4-2-3-5-20(19)15-32/h2-5,8-12,17,24,32H,6-7,13-15H2,1H3,(H2,27,34)/t24-/m1/s1 |
| InChIKey | InChI | 1.03 | JVAKWUYUZCOCKR-XMMPIXPASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1[C@H](CN(Cc2ccccc2CO)c3cc(ccc13)c4cnc(nc4)C(N)=O)C5CC5 |
| SMILES | CACTVS | 3.385 | CC(=O)N1[CH](CN(Cc2ccccc2CO)c3cc(ccc13)c4cnc(nc4)C(N)=O)C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N1c2ccc(cc2N(C[C@@H]1C3CC3)Cc4ccccc4CO)c5cnc(nc5)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)N1c2ccc(cc2N(CC1C3CC3)Cc4ccccc4CO)c5cnc(nc5)C(=O)N |
