General Information of the Compound
Compound ID
CP0487568
Compound Name
N-(2,2-dimethylpropyl)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-amine
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Structure
Formula
C15H22N6
Molecular Weight
286.383
Canonical SMILES
CC(C)(C)CNc1nccc(n1)N1CCc2nc[nH]c2C1
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InChI
InChI=1S/C15H22N6/c1-15(2,3)9-17-14-16-6-4-13(20-14)21-7-5-11-12(8-21)19-10-18-11/h4,6,10H,5,7-9H2,1-3H3,(H,18,19)(H,16,17,20)
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InChIKey
GYJOUMCDNZCUAE-UHFFFAOYSA-N
Physicochemical Property
logP
2.2204
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
69.73
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 155524115
ChEMBL ID
CHEMBL4597218
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 0.537 nM
   TI
   LI
   LO
   TS
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 3.162 nM
   TI
   LI
   LO
   TS
Protein ID: PT04730, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  2
1
EC50 = 12.59 nM
   TI
   LI
   LO
   TS
2
Ki = 1.23 nM
   TI
   LI
   LO
   TS
Protein ID: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 1.175 nM
   TI
   LI
   LO
   TS
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 5.012 nM
   TI
   LI
   LO
   TS