R0O
Summary
| Name: | 4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
| Formula: | C32 H32 F3 N9 O |
| Formal charge: | 0 |
| Formula weight: | 615.651 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H32F3N9O/c1-20-6-7-21(15-27(20)39-29-25-18-37-43(3)30(25)41-28(40-29)22-5-4-10-36-17-22)31(45)38-24-9-8-23(26(16-24)32(33,34)35)19-44-13-11-42(2)12-14-44/h4-10,15-18H,11-14,19H2,1-3H3,(H,38,45)(H,39,40,41) |
| InChIKey | InChI | 1.06 | ILZAZQWZEHBYCH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Nc4nc(nc5n(C)ncc45)c6cccnc6)c3)cc2C(F)(F)F |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Nc4nc(nc5n(C)ncc45)c6cccnc6)c3)cc2C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5ccc(c(c5)C(F)(F)F)CN6CCN(CC6)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5ccc(c(c5)C(F)(F)F)CN6CCN(CC6)C |
