9ID
Summary
| Name: | 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide |
| Formula: | C22 H23 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 417.464 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 6-[(5~{R})-5-benzamidocyclohexen-1-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1cc(Nc2ncc(nc2C(N)=O)C2=CCCC(NC(=O)c3ccccc3)C2)cn1 |
| InChI | InChI | 1.03 | InChI=1S/C22H23N7O2/c1-29-13-17(11-25-29)26-21-19(20(23)30)28-18(12-24-21)15-8-5-9-16(10-15)27-22(31)14-6-3-2-4-7-14/h2-4,6-8,11-13,16H,5,9-10H2,1H3,(H2,23,30)(H,24,26)(H,27,31)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | HGABYPLXBWLABT-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(Nc2ncc(nc2C(N)=O)C3=CCC[C@H](C3)NC(=O)c4ccccc4)cn1 |
| SMILES | CACTVS | 3.385 | Cn1cc(Nc2ncc(nc2C(N)=O)C3=CCC[CH](C3)NC(=O)c4ccccc4)cn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)Nc2c(nc(cn2)C3=CCC[C@H](C3)NC(=O)c4ccccc4)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)Nc2c(nc(cn2)C3=CCCC(C3)NC(=O)c4ccccc4)C(=O)N |
