XW3
Summary
| Name: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one |
| Formula: | C24 H22 Cl F N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 496.921 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H22ClFN6O3/c1-28-24-30-9-14-7-17(16-5-4-13(8-18(16)25)21-19(26)3-2-6-29-21)23(33)32(22(14)31-24)10-20-34-11-15(27)12-35-20/h2-9,15,20H,10-12,27H2,1H3,(H,28,30,31)/t15-,20- |
| InChIKey | InChI | 1.06 | QKNBRNSGPNCARD-SGNKCFNYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1ncc2C=C(C(=O)N(C[C@H]3OC[C@H](N)CO3)c2n1)c4ccc(cc4Cl)c5ncccc5F |
| SMILES | CACTVS | 3.385 | CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5ncccc5F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1ncc2c(n1)N(C(=O)C(=C2)c3ccc(cc3Cl)c4c(cccn4)F)CC5OCC(CO5)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1ncc2c(n1)N(C(=O)C(=C2)c3ccc(cc3Cl)c4c(cccn4)F)CC5OCC(CO5)N |
