AK5
Summary
| Name: | 3-({3-[(6-amino-5-bromopyrimidin-4-yl)sulfanyl]propanoyl}amino)-4-methoxy-N-phenylbenzamide |
| Formula: | C21 H20 Br N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 502.384 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-({3-[(6-amino-5-bromopyrimidin-4-yl)sulfanyl]propanoyl}amino)-4-methoxy-N-phenylbenzamide |
| OpenEye OEToolkits | 1.5.0 | 3-[3-(6-amino-5-bromo-pyrimidin-4-yl)sulfanylpropanoylamino]-4-methoxy-N-phenyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Brc3c(SCCC(=O)Nc2cc(C(=O)Nc1ccccc1)ccc2OC)ncnc3N |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cc1NC(=O)CCSc2ncnc(N)c2Br)C(=O)Nc3ccccc3 |
| SMILES | CACTVS | 3.341 | COc1ccc(cc1NC(=O)CCSc2ncnc(N)c2Br)C(=O)Nc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1NC(=O)CCSc2c(c(ncn2)N)Br)C(=O)Nc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1NC(=O)CCSc2c(c(ncn2)N)Br)C(=O)Nc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C21H20BrN5O3S/c1-30-16-8-7-13(20(29)26-14-5-3-2-4-6-14)11-15(16)27-17(28)9-10-31-21-18(22)19(23)24-12-25-21/h2-8,11-12H,9-10H2,1H3,(H,26,29)(H,27,28)(H2,23,24,25) |
| InChIKey | InChI | 1.03 | SSEJHILVXYLIBN-UHFFFAOYSA-N |
