General Information of the Compound
Compound ID
CP0505660
Compound Name
(3-Ethoxy-5-pyrimidin-5-yl-pyridin-2-yl)-(6-methyl-pyridin-2-yl)-amine
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Structure
Formula
C17H17N5O
Molecular Weight
307.357
Canonical SMILES
CCOc1cc(cnc1Nc1cccc(C)n1)-c1cncnc1
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InChI
InChI=1S/C17H17N5O/c1-3-23-15-7-13(14-8-18-11-19-9-14)10-20-17(15)22-16-6-4-5-12(2)21-16/h4-11H,3H2,1-2H3,(H,20,21,22)
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InChIKey
NVGPGPCVXCVTBU-UHFFFAOYSA-N
Physicochemical Property
logP
3.38432
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
72.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
23

"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: 44404946
ChEMBL ID
CHEMBL194508
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: PT00854, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000041 LTK- Mus musculus (Mouse)  1
1
IC50 = 36 nM
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