Structure details of probe CCT369260 and control CCT393732
| CCT369260 | CCT393732 | |
|---|---|---|
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| IUPAC name | 3-(5-chloro-2-(4,4-difluoro-3,5-dimethyl-piperidin-1-yl)-pyrimidin-4-ylamino)-9-(3-hydroxy-3-methyl-butyl)-7-methyl-7,9-diaza-bicyclo[4.3.0]nona-1,3,5-trien-8-one | 3-(2-(4,4-difluoro-3,5-dimethyl-piperidin-1-yl)-pyrimidin-4-ylamino)-9-(3-hydroxy-3-methyl-butyl)-7-methyl-7,9-diaza-bicyclo[4.3.0]nona-1,3,5-trien-8-one |
| Molecular weight | 508.22 g/mol | 474.26 g/mol |
| SMILES | C[C@@H]1CN(c2nc(Nc3cc(N(C(N4C)=O)CCC(C)(O)C)c4cc3)c(Cl)cn2)C[C@@H](C1(F)F)C | C[C@@H]1CN(c2nc(Nc3cc(N(C(N4C)=O)CCC(C)(O)C)c4cc3)ccn2)C[C@@H](C1(F)F)C |
| InChi | InChI=1S/C24H31ClF2N6O2/c1-14-12-32(13-15(2)24(14,26)27)21-28-11-17(25)20(30-21)29-16-6-7-18-19(10-16)33(22(34)31(18)5)9-8-23(3,4)35/h6-7,10-11,14-15,35H,8-9,12-13H2,1-5H3,(H,28,29,30)/t14-,15+ | InChI=1S/C24H32F2N6O2/c1-15-13-31(14-16(2)24(15,25)26)21-27-10-8-20(29-21)28-17-6-7-18-19(12-17)32(22(33)30(18)5)11-9-23(3,4)34/h6-8,10,12,15-16,34H,9,11,13-14H2,1-5H3,(H,27,28,29)/t15-,16+ |
| InChi key | VFNPUAOAEFMXQI-GASCZTMLSA-N | MLRMGHITRSOINN-IYBDPMFKSA-N |
| Molecular formular | C24H31ClF2N6O2 | C24H32F2N6O2 |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 6 | 6 |
| Number of hydrogen bond acceptors | 5 | 5 |
| Number of hydrogen bond donors | 2 | 2 |