JXI
Summary
| Name: | 1-methyl-6-[(E)-2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethen-1-yl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| Formula: | C18 H16 N6 O |
| Formal charge: | 0 |
| Formula weight: | 332.359 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-methyl-6-[(E)-2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethen-1-yl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| OpenEye OEToolkits | 3.1.0.0 | 1-methyl-6-[(~{E})-2-(1-methyl-4-phenyl-imidazol-2-yl)ethenyl]-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cn1cc(nc1/C=C/C1=Nc2c(cnn2C)C(=O)N1)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C18H16N6O/c1-23-11-14(12-6-4-3-5-7-12)20-16(23)9-8-15-21-17-13(18(25)22-15)10-19-24(17)2/h3-11H,1-2H3,(H,21,22,25)/b9-8+ |
| InChIKey | InChI | 1.06 | QWEVUBZNBIDEBQ-CMDGGOBGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(nc1\C=C\C2=Nc3n(C)ncc3C(=O)N2)c4ccccc4 |
| SMILES | CACTVS | 3.385 | Cn1cc(nc1C=CC2=Nc3n(C)ncc3C(=O)N2)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cn1cc(nc1/C=C/C2=Nc3c(cnn3C)C(=O)N2)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cn1cc(nc1C=CC2=Nc3c(cnn3C)C(=O)N2)c4ccccc4 |
