IJA
Summary
| Name: | 1-methyl-N~5~-[(4S)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(1H-pyrazol-3-yl)methyl]-1H-pyrazole-4,5-dicarboxamide |
| Formula: | C22 H19 N9 O2 |
| Formal charge: | 0 |
| Formula weight: | 441.445 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-methyl-N~5~-[(4S)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(1H-pyrazol-3-yl)methyl]-1H-pyrazole-4,5-dicarboxamide |
| OpenEye OEToolkits | 2.0.7 | 2-methyl-~{N}3-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-~{N}4-(1~{H}-pyrazol-3-ylmethyl)pyrazole-3,4-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1cc[NH]n1)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C22H19N9O2/c1-30-19(16(12-25-30)20(32)23-11-15-7-9-24-29-15)21(33)27-18-8-10-31-13-17(26-22(31)28-18)14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,23,32)(H,24,29)(H,26,27,28,33) |
| InChIKey | InChI | 1.03 | DQNZQJQHFIIAND-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc(C(=O)NCc2cc[nH]n2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5 |
| SMILES | CACTVS | 3.385 | Cn1ncc(C(=O)NCc2cc[nH]n2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)C(=O)NCc2cc[nH]n2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)C(=O)NCc2cc[nH]n2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5 |
