General Information of the Compound
Compound ID
CP0399709
Compound Name
4-amino-2,6-diphenyl-5-pyrimidinecarbonitrile
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Synonyms
20954-77-2
4-Amino-2,6-diphenyl-pyrimidine-5-carbonitrile
4-amino-2,6-diphenyl-5-pyrimidinecarbonitrile
4-amino-2,6-diphenylpyrimidine-5-carbonitrile
4-azanyl-2,6-diphenyl-pyrimidine-5-carbonitrile
AC1M4AA8
AKOS003621107
BDBM49037
CHEMBL260615
FT-0711858
HMS2490H05
MCULE-1850499298
MLS000055002
MolPort-003-996-370
SMR000065808
ZINC3098930
cid_2303947
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Structure
Formula
C17H12N4
Molecular Weight
272.311
Canonical SMILES
Nc1nc(nc(-c2ccccc2)c1C#N)-c1ccccc1
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InChI
InChI=1S/C17H12N4/c18-11-14-15(12-7-3-1-4-8-12)20-17(21-16(14)19)13-9-5-2-6-10-13/h1-10H,(H2,19,20,21)
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InChIKey
RVAUJCJDJMOIOL-UHFFFAOYSA-N
Physicochemical Property
logP
3.26448
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
75.59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 2303947
ChEMBL ID
CHEMBL260615
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 10.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 19 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 19952.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 4-Amino-2,6-diphenyl-pyrimidine-5-carbonitrile )
Drug Name 4-Amino-2,6-diphenyl-pyrimidine-5-carbonitrile
Target(s)
Adenosine A1 receptor (ADORA1)
 Target Info 
Inhibitor
Adenosine A2a receptor (ADORA2A)
 Target Info 
Inhibitor