Structure details of probe BAY-549 and control BAY-4900
| BAY-549 | BAY-4900 | |
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| IUPAC name | 5-(4-(2-amino-6-chloro-pyrimidin-4-ylamino)-2,6-difluoro-phenoxy)-7-methyl-2,9-diaza-bicyclo[4.3.0]nona-1(6),2,4,7-tetraene | 5-(4-(2-amino-6-chloro-pyrimidin-4-ylamino)-2,6-difluoro-phenoxy)-7-chloro-9-methyl-2,9-diaza-bicyclo[4.3.0]nona-1(6),2,4,7-tetraene |
| Molecular weight | 403 g/mol | 436 g/mol |
| SMILES | Cc1c[nH]c2c1c(ccn2)Oc1c(cc(cc1F)Nc1cc(nc(N)n1)[Cl])F | Cn1cc(c2c(ccnc12)Oc1c(cc(cc1F)Nc1cc(nc(N)n1)[Cl])F)[Cl] |
| InChi | InChI=1S/C18H13ClF2N6O/c1-8-7-24-17-15(8)12(2-3-23-17)28-16-10(20)4-9(5-11(16)21)25-14-6-13(19)26-18(22)27-14/h2-7H,1H3,(H,23,24)(H3,22,25,26,27) | InChI=1S/C18H12Cl2F2N6O/c1-28-7-9(19)15-12(2-3-24-17(15)28)29-16-10(21)4-8(5-11(16)22)25-14-6-13(20)26-18(23)27-14/h2-7H,1H3,(H3,23,25,26,27) |
| InChi key | NRSGWEVTVGZDFC-UHFFFAOYSA-N | LQNZFNWBROGUOM-UHFFFAOYSA-N |
| Molecular formular | C18H13ClF2N6O | C18H12Cl2F2N6O |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 4 | 4 |
| Number of hydrogen bond acceptors | 4 | 4 |
| Number of hydrogen bond donors | 4 | 3 |