7RH
Summary
| Name: | (E)-3-(7-(2-((3-chloropyridin-4-yl)amino)-2-oxoethyl)-3-(3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide |
| Formula: | C23 H19 Cl N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 490.902 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-(7-{2-[(3-chloropyridin-4-yl)amino]-2-oxoethyl}-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide |
| OpenEye OEToolkits | 2.0.7 | (~{E})-3-[7-[2-[(3-chloranylpyridin-4-yl)amino]-2-oxidanylidene-ethyl]-3-[3-(1-methylpyrazol-4-yl)prop-2-ynyl]-4-oxidanylidene-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(/C=C/C(N)=O)c3C2=O)cn1 |
| InChI | InChI | 1.03 | InChI=1S/C23H19ClN8O3/c1-30-11-15(9-28-30)3-2-8-31-14-27-22-21(23(31)35)16(4-5-19(25)33)12-32(22)13-20(34)29-18-6-7-26-10-17(18)24/h4-7,9-12,14H,8,13H2,1H3,(H2,25,33)(H,26,29,34)/b5-4+ |
| InChIKey | InChI | 1.03 | FJJWRLBHADGFBZ-SNAWJCMRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(/C=C/C(N)=O)c3C2=O |
| SMILES | CACTVS | 3.385 | Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(C=CC(N)=O)c3C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)/C=C/C(=O)N)C2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)C=CC(=O)N)C2=O |
