General Information of the Compound
Compound ID
CP0488142
Compound Name
N-[6-(3,5-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide
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Structure
Formula
C17H15F2N5O
Molecular Weight
343.337
Canonical SMILES
CC(=O)Nc1cc(nc(n1)-n1nc(C)cc1C)-c1cc(F)cc(F)c1
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InChI
InChI=1S/C17H15F2N5O/c1-9-4-10(2)24(23-9)17-21-15(8-16(22-17)20-11(3)25)12-5-13(18)7-14(19)6-12/h4-8H,1-3H3,(H,20,21,22,25)
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InChIKey
DTINJFMWAIYFRA-UHFFFAOYSA-N
Physicochemical Property
logP
3.18274
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
72.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 44589887
ChEMBL ID
CHEMBL513203
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 = 4 nM
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