Structure details of probe BAY-293 and control BAY-294
| BAY-293 | BAY-294 | |
|---|---|---|
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| IUPAC name | 6,7-dimethoxy-2-methyl-N-[(1R)-1-[4-[2 (methylaminomethyl)phenyl]-2-thienyl]ethyl]quinazolin-4-amine | 6,7-dimethoxy-2-methyl-N-[(1S)-1-[4-[2-(methylaminomethyl)phenyl]-2-thienyl]ethyl]quinazolin-4-amine |
| Molecular weight | 448.58 g/mol | 448.58 g/mol |
| SMILES | Cc1nc(c2cc(c(cc2n1)OC)OC)N[C@H](C)c1cc(cs1)c1ccccc1CNC | Cc1nc(c2cc(c(cc2n1)OC)OC)N[C@@H](C)c1cc(cs1)c1ccccc1CNC |
| InChi | InChI=1S/C25H28N4O2S/c1-15(24-10-18(14-32-24)19-9-7-6-8-17(19)13-26-3)27-25-20-11-22(30-4)23(31-5)12-21(20)28-16(2)29-25/h6-12,14-15,26H,13H2,1-5H3,(H,27,28,29)/t15-/m1/s1 | InChI=1S/C25H28N4O2S/c1-15(24-10-18(14-32-24)19-9-7-6-8-17(19)13-26-3)27-25-20-11-22(30-4)23(31-5)12-21(20)28-16(2)29-25/h6-12,14-15,26H,13H2,1-5H3,(H,27,28,29)/t15-/m0/s1 |
| InChi key | WEGLOYDTDILXDA-OAHLLOKOSA-N | WEGLOYDTDILXDA-HNNXBMFYSA-N |
| Molecular formular | C25H28N4O2S | C25H28N4O2S |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 8 | 8 |
| Number of hydrogen bond acceptors | 5 | 5 |
| Number of hydrogen bond donors | 2 | 2 |