7SC
Summary
| Name: | N-(3-chloropyridin-4-yl)-2-{4-oxo-2-[(2-phenylethyl)amino]-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide |
| Formula: | C21 H19 Cl N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 422.868 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-chloropyridin-4-yl)-2-{4-oxo-2-[(2-phenylethyl)amino]-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(3-chloranylpyridin-4-yl)-2-[4-oxidanylidene-2-(2-phenylethylamino)-3~{H}-pyrrolo[2,3-d]pyrimidin-7-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc21)NCCc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C21H19ClN6O2/c22-16-12-23-9-7-17(16)25-18(29)13-28-11-8-15-19(28)26-21(27-20(15)30)24-10-6-14-4-2-1-3-5-14/h1-5,7-9,11-12H,6,10,13H2,(H,23,25,29)(H2,24,26,27,30) |
| InChIKey | InChI | 1.03 | PYOLWRAPHCCKEJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCCc4ccccc4 |
| SMILES | CACTVS | 3.385 | Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCCc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2 |
