A1IOI
Summary
| Name: | 2-[(2~{S})-1-[9-ethyl-6-[(2-methyl-5-methylsulfonyl-pyrazol-3-yl)amino]purin-2-yl]-4,4-bis(fluoranyl)pyrrolidin-2-yl]propan-2-ol |
| Synonyms: | 2-[(2S)-1-(9-ethyl-6-{[1-methyl-3-(methylsulfonyl)-1H-pyrazol-5-yl]amino}-9H-purin-2-yl)-4,4-difluoro-2-pyrrolidinyl]-2-propanol |
| Formula: | C19 H26 F2 N8 O3 S |
| Formal charge: | 0 |
| Formula weight: | 484.523 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(2~{S})-1-[9-ethyl-6-[(2-methyl-5-methylsulfonyl-pyrazol-3-yl)amino]purin-2-yl]-4,4-bis(fluoranyl)pyrrolidin-2-yl]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H26F2N8O3S/c1-6-28-10-22-14-15(23-12-7-13(26-27(12)4)33(5,31)32)24-17(25-16(14)28)29-9-19(20,21)8-11(29)18(2,3)30/h7,10-11,30H,6,8-9H2,1-5H3,(H,23,24,25)/t11-/m0/s1 |
| InChIKey | InChI | 1.06 | BBESOAAPFWJUGQ-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1cnc2c(Nc3cc(nn3C)[S](C)(=O)=O)nc(nc12)N4CC(F)(F)C[C@H]4C(C)(C)O |
| SMILES | CACTVS | 3.385 | CCn1cnc2c(Nc3cc(nn3C)[S](C)(=O)=O)nc(nc12)N4CC(F)(F)C[CH]4C(C)(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCn1cnc2c1nc(nc2Nc3cc(nn3C)S(=O)(=O)C)N4CC(C[C@H]4C(C)(C)O)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCn1cnc2c1nc(nc2Nc3cc(nn3C)S(=O)(=O)C)N4CC(CC4C(C)(C)O)(F)F |
