Structure details of probe JNJ-39758979 and control JNJ-39668551
| JNJ-39758979 | JNJ-39668551 | |
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| IUPAC name | 1-(2-amino-6-isopropyl-pyrimidin-4-yl)-pyrrolidin-3-amine | 1-(2-amino-6-(trifluoro-methyl)-pyrimidin-4-yl)-N-methyl-pyrrolidin-3-amine |
| Molecular weight | 221.16 g/mol | 261.12 g/mol |
| SMILES | CC(C)c1cc(nc(N)n1)N1CC[C@H](C1)N | CN[C@@H]1CCN(C1)c1cc(C(F)(F)F)nc(N)n1 |
| InChi | InChI=1S/C11H19N5/c1-7(2)9-5-10(15-11(13)14-9)16-4-3-8(12)6-16/h5,7-8H,3-4,6,12H2,1-2H3,(H2,13,14,15)/t8-/m1/s1 | InChI=1S/C10H14F3N5/c1-15-6-2-3-18(5-6)8-4-7(10(11,12)13)16-9(14)17-8/h4,6,15H,2-3,5H2,1H3,(H2,14,16,17)/t6-/m1/s1 |
| InChi key | COOGVHJHSCBOQT-MRVPVSSYSA-N | ZSNJGYMDDSYJHS-ZCFIWIBFSA-N |
| Molecular formular | C11H19N5 | C10H14F3N5 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 2 | 3 |
| Number of hydrogen bond acceptors | 3 | 3 |
| Number of hydrogen bond donors | 4 | 3 |