828
Summary
| Name: | N-(3-chloropyridin-4-yl)-2-{3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-5-[(E)-2-sulfamoylethenyl]-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide |
| Formula: | C22 H19 Cl N8 O4 S |
| Formal charge: | 0 |
| Formula weight: | 526.955 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-chloropyridin-4-yl)-2-{3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-5-[(E)-2-sulfamoylethenyl]-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(3-chloranylpyridin-4-yl)-2-[3-[3-(1-methylpyrazol-4-yl)prop-2-ynyl]-4-oxidanylidene-5-[(~{E})-2-sulfamoylethenyl]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(/C=C/S(N)(=O)=O)c3C2=O)cn1 |
| InChI | InChI | 1.03 | InChI=1S/C22H19ClN8O4S/c1-29-11-15(9-27-29)3-2-7-30-14-26-21-20(22(30)33)16(5-8-36(24,34)35)12-31(21)13-19(32)28-18-4-6-25-10-17(18)23/h4-6,8-12,14H,7,13H2,1H3,(H2,24,34,35)(H,25,28,32)/b8-5+ |
| InChIKey | InChI | 1.03 | OUCLSSBPFFIWNZ-VMPITWQZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(\C=C\[S](N)(=O)=O)c3C2=O |
| SMILES | CACTVS | 3.385 | Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(C=C[S](N)(=O)=O)c3C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)/C=C/S(=O)(=O)N)C2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)C=CS(=O)(=O)N)C2=O |
