General Information of the Compound
| Compound ID |
CP0686519
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
6-{1-[3-(4-tert-butylphenoxy)azetidin-1-yl]ethyl}-1-(tetrahydro-2H-pyran-4-yl)-1,5-dlhydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, trifluoroacetate salt
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C27H34F3N5O5
|
||||||||||||||||||
| Molecular Weight |
565.593
|
||||||||||||||||||
| Canonical SMILES |
CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(C(C)(C)C)cc2)C1.O=C(O)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H33N5O3.C2HF3O2/c1-16(29-14-20(15-29)33-19-7-5-17(6-8-19)25(2,3)4)22-27-23-21(24(31)28-22)13-26-30(23)18-9-11-32-12-10-18;3-2(4,5)1(6)7/h5-8,13,16,18,20H,9-12,14-15H2,1-4H3,(H,27,28,31);(H,6,7)
Show/Hide
|
||||||||||||||||||
| InChIKey |
DNKBOCIZUGYWCO-UHFFFAOYSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound