A1AEB
Summary
| Name: | (2R)-1-(azetidin-1-yl)-3-(2-methoxy-5-{[4-methyl-6-(methylamino)pyrimidin-2-yl]amino}phenoxy)propan-2-ol |
| Formula: | C19 H27 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 373.449 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-1-(azetidin-1-yl)-3-(2-methoxy-5-{[4-methyl-6-(methylamino)pyrimidin-2-yl]amino}phenoxy)propan-2-ol |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-1-(azetidin-1-yl)-3-[2-methoxy-5-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenoxy]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(COc1cc(Nc2nc(C)cc(NC)n2)ccc1OC)CN1CCC1 |
| InChI | InChI | 1.06 | InChI=1S/C19H27N5O3/c1-13-9-18(20-2)23-19(21-13)22-14-5-6-16(26-3)17(10-14)27-12-15(25)11-24-7-4-8-24/h5-6,9-10,15,25H,4,7-8,11-12H2,1-3H3,(H2,20,21,22,23)/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | KUENQALMXHZZBJ-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1cc(C)nc(Nc2ccc(OC)c(OC[C@H](O)CN3CCC3)c2)n1 |
| SMILES | CACTVS | 3.385 | CNc1cc(C)nc(Nc2ccc(OC)c(OC[CH](O)CN3CCC3)c2)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(n1)Nc2ccc(c(c2)OC[C@@H](CN3CCC3)O)OC)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(n1)Nc2ccc(c(c2)OCC(CN3CCC3)O)OC)NC |
