XET
Summary
| Name: | [6-(methanesulfonyl)-1,6-diazaspiro[3.3]heptan-1-yl][2-({[3-(propan-2-yl)-5-(trifluoromethoxy)phenyl]methyl}amino)pyrimidin-5-yl]methanone |
| Formula: | C22 H26 F3 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 513.533 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [6-(methanesulfonyl)-1,6-diazaspiro[3.3]heptan-1-yl][2-({[3-(propan-2-yl)-5-(trifluoromethoxy)phenyl]methyl}amino)pyrimidin-5-yl]methanone |
| OpenEye OEToolkits | 2.0.7 | (6-methylsulfonyl-1,6-diazaspiro[3.3]heptan-1-yl)-[2-[[3-propan-2-yl-5-(trifluoromethyloxy)phenyl]methylamino]pyrimidin-5-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(C)(=O)N1CC2(CCN2C(=O)c2cnc(NCc3cc(cc(OC(F)(F)F)c3)C(C)C)nc2)C1 |
| InChI | InChI | 1.06 | InChI=1S/C22H26F3N5O4S/c1-14(2)16-6-15(7-18(8-16)34-22(23,24)25)9-26-20-27-10-17(11-28-20)19(31)30-5-4-21(30)12-29(13-21)35(3,32)33/h6-8,10-11,14H,4-5,9,12-13H2,1-3H3,(H,26,27,28) |
| InChIKey | InChI | 1.06 | AJGQSOQDPFCOEY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cc(CNc2ncc(cn2)C(=O)N3CCC34CN(C4)[S](C)(=O)=O)cc(OC(F)(F)F)c1 |
| SMILES | CACTVS | 3.385 | CC(C)c1cc(CNc2ncc(cn2)C(=O)N3CCC34CN(C4)[S](C)(=O)=O)cc(OC(F)(F)F)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)c1cc(cc(c1)OC(F)(F)F)CNc2ncc(cn2)C(=O)N3CCC34CN(C4)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)c1cc(cc(c1)OC(F)(F)F)CNc2ncc(cn2)C(=O)N3CCC34CN(C4)S(=O)(=O)C |
