NSO
Summary
| Name: | ~{N}-[3-[[6-fluoranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide |
| Formula: | C28 H28 F N7 O |
| Formal charge: | 0 |
| Formula weight: | 497.567 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[[6-fluoranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H28FN7O/c1-3-26(37)30-21-5-4-6-22(18-21)31-27-24-17-19(29)7-12-25(24)33-28(34-27)32-20-8-10-23(11-9-20)36-15-13-35(2)14-16-36/h3-12,17-18H,1,13-16H2,2H3,(H,30,37)(H2,31,32,33,34) |
| InChIKey | InChI | 1.06 | KDWNVZXLHSMELQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(Nc3nc(Nc4cccc(NC(=O)C=C)c4)c5cc(F)ccc5n3)cc2 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(Nc3nc(Nc4cccc(NC(=O)C=C)c4)c5cc(F)ccc5n3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)c2ccc(cc2)Nc3nc4ccc(cc4c(n3)Nc5cccc(c5)NC(=O)C=C)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCN(CC1)c2ccc(cc2)Nc3nc4ccc(cc4c(n3)Nc5cccc(c5)NC(=O)C=C)F |
