A1L62
Summary
| Name: | Zandelisib |
| Synonyms: | 4-[2-[bis(fluoranyl)methyl]benzimidazol-1-yl]-~{N}-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine ME-401; 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine |
| Formula: | C31 H38 F2 N8 O |
| Formal charge: | 0 |
| Formula weight: | 576.683 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[2-[bis(fluoranyl)methyl]benzimidazol-1-yl]-~{N}-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38) |
| InChIKey | InChI | 1.06 | WPFUFWIHMYZXSF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC(CC1)c2ccccc2CC(C)(C)Nc3nc(nc(n3)n4c(nc5ccccc45)C(F)F)N6CCOCC6 |
| SMILES | CACTVS | 3.385 | CN1CCC(CC1)c2ccccc2CC(C)(C)Nc3nc(nc(n3)n4c(nc5ccccc45)C(F)F)N6CCOCC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(Cc1ccccc1C2CCN(CC2)C)Nc3nc(nc(n3)N4CCOCC4)n5c6ccccc6nc5C(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(Cc1ccccc1C2CCN(CC2)C)Nc3nc(nc(n3)N4CCOCC4)n5c6ccccc6nc5C(F)F |
