General Information of the Compound
Compound ID
CP0129069
Compound Name
4-cyclopentyl-6-piperazin-1-ylpyrimidin-2-amine
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Structure
Formula
C13H21N5
Molecular Weight
247.346
Canonical SMILES
Nc1nc(cc(n1)N1CCNCC1)C1CCCC1
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InChI
InChI=1S/C13H21N5/c14-13-16-11(10-3-1-2-4-10)9-12(17-13)18-7-5-15-6-8-18/h9-10,15H,1-8H2,(H2,14,16,17)
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InChIKey
UYXWQSZIUMRFIW-UHFFFAOYSA-N
Physicochemical Property
logP
1.126
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
67.07
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
18

"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: 24798144
SID: 49742035
ChEMBL ID
CHEMBL3236553
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
CL000074 SK-N-MC Homo sapiens (Human)  1
1
Ki = 24 nM
   TI
   LI
   LO
   TS
Protein ID: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC Homo sapiens (Human)  2
1
Kd = 0.3162 nM
   TI
   LI
   LO
   TS
2
Ki = 1.2 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 > 10000 nM
2 Ki = 1 nM
Protein ID: PT04730, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC Homo sapiens (Human)  2
1
Kd = 10 nM
   TI
   LI
   LO
   TS
2
Ki = 20 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 7.3 nM