6E6
Summary
| Name: | 1-[(2R)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile |
| Formula: | C26 H27 F3 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 544.592 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(2R)-2,3-dihydroxypropyl]-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 | 2.0.4 | 1-[(2~{R})-2,3-bis(oxidanyl)propyl]-5-[[4-[[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c45c(c(NC1CCN(CC1)Cc2cc3c(cc2)n(c(c3)C#N)CC(O)CO)ncn4)cc(CC(F)(F)F)s5 |
| InChI | InChI | 1.03 | InChI=1S/C26H27F3N6O2S/c27-26(28,29)10-21-9-22-24(31-15-32-25(22)38-21)33-18-3-5-34(6-4-18)12-16-1-2-23-17(7-16)8-19(11-30)35(23)13-20(37)14-36/h1-2,7-9,15,18,20,36-37H,3-6,10,12-14H2,(H,31,32,33)/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | KCTFIWDZXROTJT-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N |
| SMILES | CACTVS | 3.385 | OC[CH](O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2C[C@H](CO)O)C#N |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(CO)O)C#N |
