60X
Summary
| Name: | (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one |
| Formula: | C19 H19 F3 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 420.388 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one |
| OpenEye OEToolkits | 2.0.4 | (4~{a}~{R},7~{a}~{S})-2-azanylidene-7~{a}-[2,4-bis(fluoranyl)phenyl]-6-(5-fluoranyl-4-methoxy-6-methyl-pyrimidin-2-yl)-3-methyl-1,4~{a},5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc4nc(N3CC2C(=O)N(\C(=N)NC2(c1c(cc(cc1)F)F)C3)C)nc(c4F)OC |
| InChI | InChI | 1.03 | InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | FNMJFZYRSQTKIH-HXPMCKFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4ccc(F)cc4F |
| SMILES | CACTVS | 3.385 | COc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4ccc(F)cc4F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)OC)F)C)c4ccc(cc4F)F |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(cc4F)F)C)OC)F |
