Structure details of probe PF-04554878 and control PF-00911705
| PF-04554878 | PF-00911705 | |
|---|---|---|
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| IUPAC name | N-methyl-4-({4-[({3-[methyl(methylsulfonyl)amino]pyrazin-2-yl}methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl}amino)benzamide | N-methyl-N-[2-[[[2-[(2-oxoindolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide |
| Molecular weight | 510,49 g/mol | 508.5 g/mol |
| SMILES | CNC(c1ccc(cc1)Nc1ncc(c(NCc2c(nccn2)N(C)S(C)(=O)=O)n1)C(F)(F)F)=O | CN(c1ccnc(CNc2c(cnc(Nc3ccc4c(CC(N4)=O)c3)n2)C(F)(F)F)n1)S(C)(=O)=O |
| InChi | InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) | InChI=1S/C20H19F3N8O3S/c1-31(35(2,33)34)16-5-6-24-15(29-16)10-25-18-13(20(21,22)23)9-26-19(30-18)27-12-3-4-14-11(7-12)8-17(32)28-14/h3-7,9H,8,10H2,1-2H3,(H,28,32)(H2,25,26,27,30) |
| InChi key | FWLMVFUGMHIOAA-UHFFFAOYSA-N | BJRRXLJCIAUKMM-UHFFFAOYSA-N |
| Molecular formular | C20H21F3N8O3S | C20H19F3N8O3S |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 8 | 7 |
| Number of hydrogen bond acceptors | 21 | 21 |
| Number of hydrogen bond donors | 3 | 3 |