General Information of the Compound
Compound ID
CP0277419
Compound Name
8-(3-(2-fluoropyridin-3-yl)phenyl)-8-(4-methoxyphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
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Structure
Formula
C24H22FN5O
Molecular Weight
415.472
Canonical SMILES
COc1ccc(cc1)C1(N=C(N)N2CCCN=C12)c1cccc(c1)-c1cccnc1F
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InChI
InChI=1S/C24H22FN5O/c1-31-19-10-8-17(9-11-19)24(22-28-13-4-14-30(22)23(26)29-24)18-6-2-5-16(15-18)20-7-3-12-27-21(20)25/h2-3,5-12,15H,4,13-14H2,1H3,(H2,26,29)
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InChIKey
PIONCLLNBJJWDA-UHFFFAOYSA-N
Physicochemical Property
logP
3.5724
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
76.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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).

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PubChem ID
CID: 11633041
SID: 16736211
ChEMBL ID
CHEMBL584267
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
Protein ID: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 1630 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 70 nM