58R
Summary
| Name: | 2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indol-1-yl}aceta mide |
| Synonyms: | MI-389 |
| Formula: | C25 H24 F3 N7 O S |
| Formal charge: | 0 |
| Formula weight: | 527.565 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indol-1-yl}acetamide |
| OpenEye OEToolkits | 1.9.2 | 2-[2-cyano-5-[[4-[[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4ccc5n(c(cc5c4)C#N)CC(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C25H24F3N7OS/c26-25(27,28)10-19-9-20-23(31-14-32-24(20)37-19)33-17-3-5-34(6-4-17)12-15-1-2-21-16(7-15)8-18(11-29)35(21)13-22(30)36/h1-2,7-9,14,17H,3-6,10,12-13H2,(H2,30,36)(H,31,32,33) |
| InChIKey | InChI | 1.03 | QILXUBJKJXLPJR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N |
| SMILES | CACTVS | 3.385 | NC(=O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(=O)N)C#N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(=O)N)C#N |
