General Information of the Compound
Compound ID
CP0409950
Compound Name
3-[4-amino-6-[(2-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
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Structure
Formula
C21H16N4OS
Molecular Weight
372.453
Canonical SMILES
COc1ccccc1Cc1cc2c(N)nc(nc2s1)-c1cccc(c1)C#N
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InChI
InChI=1S/C21H16N4OS/c1-26-18-8-3-2-6-14(18)10-16-11-17-19(23)24-20(25-21(17)27-16)15-7-4-5-13(9-15)12-22/h2-9,11H,10H2,1H3,(H2,23,24,25)
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InChIKey
HCPSIVGZIXIKOE-UHFFFAOYSA-N
Physicochemical Property
logP
4.41158
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
84.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 45136848
SID: 92386663
ChEMBL ID
CHEMBL2377091
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 129 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 6.2 nM
   TI
   LI
   LO
   TS