X3G
Summary
| Name: | 4-{[5-fluoro-4-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-4-methyl-1H-pyrrol-1-yl)pyrimidin-2-yl]amino}-2,6-dimethylphenyl methanesulfonate |
| Formula: | C23 H28 F N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 489.563 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[5-fluoro-4-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-4-methyl-1H-pyrrol-1-yl)pyrimidin-2-yl]amino}-2,6-dimethylphenyl methanesulfonate |
| OpenEye OEToolkits | 1.9.2 | [4-[[5-fluoranyl-4-[3-methyl-4-[[(3R)-3-oxidanylpyrrolidin-1-yl]methyl]pyrrol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethyl-phenyl] methanesulfonate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(Oc1c(cc(cc1C)Nc2ncc(F)c(n2)n3cc(c(c3)C)CN4CCC(O)C4)C)C |
| InChI | InChI | 1.03 | InChI=1S/C23H28FN5O4S/c1-14-7-18(8-15(2)21(14)33-34(4,31)32)26-23-25-9-20(24)22(27-23)29-10-16(3)17(12-29)11-28-6-5-19(30)13-28/h7-10,12,19,30H,5-6,11,13H2,1-4H3,(H,25,26,27)/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | JEDIVKVRGQEZRX-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cn(cc1CN2CC[C@@H](O)C2)c3nc(Nc4cc(C)c(O[S](C)(=O)=O)c(C)c4)ncc3F |
| SMILES | CACTVS | 3.385 | Cc1cn(cc1CN2CC[CH](O)C2)c3nc(Nc4cc(C)c(O[S](C)(=O)=O)c(C)c4)ncc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(cc(c1OS(=O)(=O)C)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CC[C@H](C4)O)C)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(cc(c1OS(=O)(=O)C)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CCC(C4)O)C)F |
