7SO
Summary
| Name: | N-(3-chloropyridin-4-yl)-2-{5-(3-cyanophenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide |
| Formula: | C27 H19 Cl N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 522.945 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-chloropyridin-4-yl)-2-{5-(3-cyanophenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-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-[5-(3-cyanophenyl)-3-[3-(1-methylpyrazol-4-yl)prop-2-ynyl]-4-oxidanylidene-pyrrolo[2,3-d]pyrimidin-7-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c4cccc(C#N)c4)c3C2=O)cn1 |
| InChI | InChI | 1.03 | InChI=1S/C27H19ClN8O2/c1-34-14-19(12-32-34)5-3-9-35-17-31-26-25(27(35)38)21(20-6-2-4-18(10-20)11-29)15-36(26)16-24(37)33-23-7-8-30-13-22(23)28/h2,4,6-8,10,12-15,17H,9,16H2,1H3,(H,30,33,37) |
| InChIKey | InChI | 1.03 | LGXHFVDKQXJKGL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c5cccc(c5)C#N)c3C2=O |
| SMILES | CACTVS | 3.385 | Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c5cccc(c5)C#N)c3C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)c5cccc(c5)C#N)C2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)c5cccc(c5)C#N)C2=O |
