General Information of the Compound
Compound ID
CP0257293
Compound Name
2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-pyridin-2-ylpyrimidin-4-amine
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Structure
Formula
C17H16N8
Molecular Weight
332.371
Canonical SMILES
Cc1cc(C)n(n1)-c1nc(Nc2ccccn2)cc(n1)-n1cccn1
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InChI
InChI=1S/C17H16N8/c1-12-10-13(2)25(23-12)17-21-15(20-14-6-3-4-7-18-14)11-16(22-17)24-9-5-8-19-24/h3-11H,1-2H3,(H,18,20,21,22)
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InChIKey
CNOYBTGZJIXBKI-UHFFFAOYSA-N
Physicochemical Property
logP
2.60344
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
86.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 72945319
ChEMBL ID
CHEMBL3100164
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: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 9.2 nM
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