3XY
Summary
| Name: | 5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile |
| Synonyms: | MI-136 |
| Formula: | C23 H21 F3 N6 S |
| Formal charge: | 0 |
| Formula weight: | 470.513 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile |
| OpenEye OEToolkits | 1.9.2 | 5-[[4-[[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc2nc1ccc(cc1c2)CN5CCC(Nc3ncnc4sc(cc34)CC(F)(F)F)CC5 |
| InChI | InChI | 1.03 | InChI=1S/C23H21F3N6S/c24-23(25,26)10-18-9-19-21(28-13-29-22(19)33-18)31-16-3-5-32(6-4-16)12-14-1-2-20-15(7-14)8-17(11-27)30-20/h1-2,7-9,13,16,30H,3-6,10,12H2,(H,28,29,31) |
| InChIKey | InChI | 1.03 | PSOJDGBGVBEYJX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)Cc1sc2ncnc(NC3CCN(CC3)Cc4ccc5[nH]c(cc5c4)C#N)c2c1 |
| SMILES | CACTVS | 3.385 | FC(F)(F)Cc1sc2ncnc(NC3CCN(CC3)Cc4ccc5[nH]c(cc5c4)C#N)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N |
