General Information of the Compound
Compound ID
CP0405705
Compound Name
N-(2,6-diphenylpyrimidin-4-yl)cyclobutanecarboxamide
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Structure
Formula
C21H19N3O
Molecular Weight
329.403
Canonical SMILES
O=C(Nc1cc(nc(n1)-c1ccccc1)-c1ccccc1)C1CCC1
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InChI
InChI=1S/C21H19N3O/c25-21(17-12-7-13-17)24-19-14-18(15-8-3-1-4-9-15)22-20(23-19)16-10-5-2-6-11-16/h1-6,8-11,14,17H,7,12-13H2,(H,22,23,24,25)
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InChIKey
YWUOMRGHKANFJN-UHFFFAOYSA-N
Physicochemical Property
logP
4.5492
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
54.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 11244376
SID: 16328985
ChEMBL ID
CHEMBL223978
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: PT00840, Adenosine receptor A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 6.49 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 179 nM
   TI
   LI
   LO
   TS
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 178 nM
   TI
   LI
   LO
   TS