HPM
Summary
| Name: | N-{5-[(7-{[(2S)-2-HYDROXY-3-PIPERIDIN-1-YLPROPYL]OXY}-6-METHOXYQUINAZOLIN-4-YL)AMINO]PYRIMIDIN-2-YL}BENZAMIDE |
| Formula: | C28 H31 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 529.59 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{5-[(7-{[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-yl)amino]pyrimidin-2-yl}benzamide |
| OpenEye OEToolkits | 1.5.0 | N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-yl-propoxy]-6-methoxy-quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1ccccc1)Nc2ncc(cn2)Nc5ncnc4cc(OCC(O)CN3CCCCC3)c(OC)cc45 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)CN5CCCCC5 |
| SMILES | CACTVS | 3.341 | COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[CH](O)CN5CCCCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cc2c(cc1OC[C@H](CN3CCCCC3)O)ncnc2Nc4cnc(nc4)NC(=O)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1cc2c(cc1OCC(CN3CCCCC3)O)ncnc2Nc4cnc(nc4)NC(=O)c5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C28H31N7O4/c1-38-24-12-22-23(13-25(24)39-17-21(36)16-35-10-6-3-7-11-35)31-18-32-26(22)33-20-14-29-28(30-15-20)34-27(37)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,18,21,36H,3,6-7,10-11,16-17H2,1H3,(H,31,32,33)(H,29,30,34,37)/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | WHHFZOIADLFZRX-NRFANRHFSA-N |
