A1CXM
Summary
| Name: | N~2~-[(7M)-6-fluoro-7-(2,5,6,7-tetrahydro-1H-azepin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]-N~4~,6-dimethylpyrimidine-2,4-diamine |
| Formula: | C20 H24 F N5 O |
| Formal charge: | 0 |
| Formula weight: | 369.436 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N~2~-[(7M)-6-fluoro-7-(2,5,6,7-tetrahydro-1H-azepin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]-N~4~,6-dimethylpyrimidine-2,4-diamine |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}2-[6-fluoranyl-7-(2,3,4,7-tetrahydro-1~{H}-azepin-5-yl)-2,3-dihydro-1-benzofuran-5-yl]-~{N}4,6-dimethyl-pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1nc(nc(NC)c1)Nc1cc2CCOc2c(c1F)C1=CCNCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C20H24FN5O/c1-12-10-16(22-2)26-20(24-12)25-15-11-14-6-9-27-19(14)17(18(15)21)13-4-3-7-23-8-5-13/h5,10-11,23H,3-4,6-9H2,1-2H3,(H2,22,24,25,26) |
| InChIKey | InChI | 1.06 | CWXINBHXLZCNHE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1cc(C)nc(Nc2cc3CCOc3c(c2F)C4=CCNCCC4)n1 |
| SMILES | CACTVS | 3.385 | CNc1cc(C)nc(Nc2cc3CCOc3c(c2F)C4=CCNCCC4)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(nc(n1)Nc2cc3c(c(c2F)C4=CCNCCC4)OCC3)NC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(nc(n1)Nc2cc3c(c(c2F)C4=CCNCCC4)OCC3)NC |
