General Information of the Compound
| Compound ID |
CP0831870
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
6-{1-[3-(3,4-difluoro-2-methylphenoxy)azetidin-1-yl]ethyl}-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, trifluoroacetate salt
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C24H26F5N5O5
|
||||||||||||||||||
| Molecular Weight |
559.492
|
||||||||||||||||||
| Canonical SMILES |
Cc1c(OC2CN(C(C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)ccc(F)c1F.O=C(O)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H25F2N5O3.C2HF3O2/c1-12-18(4-3-17(23)19(12)24)32-15-10-28(11-15)13(2)20-26-21-16(22(30)27-20)9-25-29(21)14-5-7-31-8-6-14;3-2(4,5)1(6)7/h3-4,9,13-15H,5-8,10-11H2,1-2H3,(H,26,27,30);(H,6,7)
Show/Hide
|
||||||||||||||||||
| InChIKey |
XXSNISDPGGCVLS-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