A1JBJ
Summary
| Name: | 1-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea |
| Formula: | C26 H21 F3 N8 S |
| Formal charge: | 0 |
| Formula weight: | 534.559 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H21F3N8S/c1-37-24-21(15-32-37)23(31-14-16-5-4-10-30-13-16)35-22(36-24)17-6-2-8-19(11-17)33-25(38)34-20-9-3-7-18(12-20)26(27,28)29/h2-13,15H,14H2,1H3,(H,31,35,36)(H2,33,34,38) |
| InChIKey | InChI | 1.06 | UPEIYMKISINCQK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc2c(NCc3cccnc3)nc(nc12)c4cccc(NC(=S)Nc5cccc(c5)C(F)(F)F)c4 |
| SMILES | CACTVS | 3.385 | Cn1ncc2c(NCc3cccnc3)nc(nc12)c4cccc(NC(=S)Nc5cccc(c5)C(F)(F)F)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c2c(cn1)c(nc(n2)c3cccc(c3)NC(=S)Nc4cccc(c4)C(F)(F)F)NCc5cccnc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c2c(cn1)c(nc(n2)c3cccc(c3)NC(=S)Nc4cccc(c4)C(F)(F)F)NCc5cccnc5 |
