General Information of the Compound
Compound ID
CP0461821
Compound Name
N-(2,6-diphenylpyrimidin-4-yl)-3-methylbutanamide
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Synonyms
820961-45-3
AKOS030569392
BDBM50157665
Butanamide, N-(2,6-diphenyl-4-pyrimidinyl)-3-methyl-
CHEMBL387322
CTK3E2658
DTXSID90471528
N-(2,6-diphenylpyrimidin-4-yl)-3-methylbutyramide
SCHEMBL4829224
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Structure
Formula
C21H21N3O
Molecular Weight
331.419
Canonical SMILES
CC(C)CC(=O)Nc1cc(nc(n1)-c1ccccc1)-c1ccccc1
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InChI
InChI=1S/C21H21N3O/c1-15(2)13-20(25)23-19-14-18(16-9-5-3-6-10-16)22-21(24-19)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3,(H,22,23,24,25)
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InChIKey
LUPWFOJGRCESTC-UHFFFAOYSA-N
Physicochemical Property
logP
4.7952
Rotatable Bonds
5
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: 11739042
SID: 16845402
ChEMBL ID
CHEMBL387322
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 = 14.8 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 = 157 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 = 447 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( N-(2,6-diphenylpyrimidin-4-yl)-3-methylbutyramide )
Drug Name N-(2,6-diphenylpyrimidin-4-yl)-3-methylbutyramide
Target(s)
Adenosine A3 receptor (ADORA3)
Inhibitor
Adenosine A2a receptor (ADORA2A)
Inhibitor
Adenosine A1 receptor (ADORA1)
Inhibitor