58O
Summary
| Name: | 6-methoxy-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-336 |
| Formula: | C24 H23 F3 N6 O S |
| Formal charge: | 0 |
| Formula weight: | 500.539 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-methoxy-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 | 6-methoxy-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 | c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4c(cc5c(c4)cc(C#N)n5)OC |
| InChI | InChI | 1.03 | InChI=1S/C24H23F3N6OS/c1-34-21-9-20-14(7-17(11-28)31-20)6-15(21)12-33-4-2-16(3-5-33)32-22-19-8-18(10-24(25,26)27)35-23(19)30-13-29-22/h6-9,13,16,31H,2-5,10,12H2,1H3,(H,29,30,32) |
| InChIKey | InChI | 1.03 | ZIAHUDJHXDVKDL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2[nH]c(cc2cc1CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)C#N |
| SMILES | CACTVS | 3.385 | COc1cc2[nH]c(cc2cc1CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N |
| SMILES | OpenEye OEToolkits | 1.9.2 | COc1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N |
