VXY
Summary
| Name: | 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate |
| Formula: | C20 H25 F3 N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 498.459 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate |
| OpenEye OEToolkits | 2.0.7 | 2,2-bis(fluoranyl)ethyl (3~{S})-3-[[6-(2-azanylpyrimidin-5-yl)-5-fluoranyl-2-morpholin-4-yl-pyrimidin-4-yl]amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(cnc(n1)N)c3c(c(nc(N2CCOCC2)n3)NC4(CCN(C(OCC(F)F)=O)C4)CO)F |
| InChI | InChI | 1.03 | InChI=1S/C20H25F3N8O4/c21-13(22)9-35-19(33)31-2-1-20(10-31,11-32)29-16-14(23)15(12-7-25-17(24)26-8-12)27-18(28-16)30-3-5-34-6-4-30/h7-8,13,32H,1-6,9-11H2,(H2,24,25,26)(H,27,28,29)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | RTOREZYNLPQUKM-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncc(cn1)c2nc(nc(N[C@@]3(CO)CCN(C3)C(=O)OCC(F)F)c2F)N4CCOCC4 |
| SMILES | CACTVS | 3.385 | Nc1ncc(cn1)c2nc(nc(N[C]3(CO)CCN(C3)C(=O)OCC(F)F)c2F)N4CCOCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cnc(n1)N)c2c(c(nc(n2)N3CCOCC3)N[C@]4(CCN(C4)C(=O)OCC(F)F)CO)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cnc(n1)N)c2c(c(nc(n2)N3CCOCC3)NC4(CCN(C4)C(=O)OCC(F)F)CO)F |
