7S0
Summary
| Name: | N-(3-chloropyridin-4-yl)-2-(2-{[(2,4-dimethoxyphenyl)methyl]amino}-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide |
| Formula: | C22 H21 Cl N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 468.893 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-chloropyridin-4-yl)-2-(2-{[(2,4-dimethoxyphenyl)methyl]amino}-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(3-chloranylpyridin-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-4-oxidanylidene-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)NCc1ccc(OC)cc1OC |
| InChI | InChI | 1.03 | InChI=1S/C22H21ClN6O4/c1-32-14-4-3-13(18(9-14)33-2)10-25-22-27-20-15(21(31)28-22)6-8-29(20)12-19(30)26-17-5-7-24-11-16(17)23/h3-9,11H,10,12H2,1-2H3,(H,24,26,30)(H2,25,27,28,31) |
| InChIKey | InChI | 1.03 | LUPFWGVKDJIOOS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CNC2=Nc3n(CC(=O)Nc4ccncc4Cl)ccc3C(=O)N2)c(OC)c1 |
| SMILES | CACTVS | 3.385 | COc1ccc(CNC2=Nc3n(CC(=O)Nc4ccncc4Cl)ccc3C(=O)N2)c(OC)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(c(c1)OC)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(c(c1)OC)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2 |
