General Information of the Compound
Compound ID
CP0181915
Compound Name
1-[2-(5,6-Dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-ethyl]-imidazolidin-2-one
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Structure
Formula
C19H22N6O
Molecular Weight
350.426
Canonical SMILES
Cc1[nH]c2nc(nc(NCCN3CCNC3=O)c2c1C)-c1ccccc1
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InChI
InChI=1S/C19H22N6O/c1-12-13(2)22-18-15(12)17(20-8-10-25-11-9-21-19(25)26)23-16(24-18)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3,(H,21,26)(H2,20,22,23,24)
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InChIKey
KQKYOWHVYGWBHO-UHFFFAOYSA-N
Physicochemical Property
logP
2.67884
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
85.94
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 44317578
ChEMBL ID
CHEMBL82197
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
IC50 = 725 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 604 nM
2 Ki = 215 nM