3XW
Summary
| Name: | 4-methyl-1-(1H-pyrazol-4-ylmethyl)-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-503 |
| Formula: | C28 H27 F3 N8 S |
| Formal charge: | 0 |
| Formula weight: | 564.628 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-methyl-1-(1H-pyrazol-4-ylmethyl)-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 | 4-methyl-1-(1H-pyrazol-4-ylmethyl)-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 | N#Cc2n(c1ccc(c(c1c2)C)CN5CCC(Nc3ncnc4sc(cc34)CC(F)(F)F)CC5)Cc6cnnc6 |
| InChI | InChI | 1.03 | InChI=1S/C28H27F3N8S/c1-17-19(2-3-25-23(17)8-21(11-32)39(25)14-18-12-35-36-13-18)15-38-6-4-20(5-7-38)37-26-24-9-22(10-28(29,30)31)40-27(24)34-16-33-26/h2-3,8-9,12-13,16,20H,4-7,10,14-15H2,1H3,(H,35,36)(H,33,34,37) |
| InChIKey | InChI | 1.03 | DETOMBLLEOZTMZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(Cc6c[nH]nc6)c(cc15)C#N |
| SMILES | CACTVS | 3.385 | Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(Cc6c[nH]nc6)c(cc15)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(ccc2c1cc(n2Cc3c[nH]nc3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(ccc2c1cc(n2Cc3c[nH]nc3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F |
