General Information of the Compound
Compound ID
CP0361321
Compound Name
4-(3-aminoazetidin-1-yl)-6-cyclopentylpyrimidin-2-amine
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Structure
Formula
C12H19N5
Molecular Weight
233.319
Canonical SMILES
NC1CN(C1)c1cc(nc(N)n1)C1CCCC1
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InChI
InChI=1S/C12H19N5/c13-9-6-17(7-9)11-5-10(15-12(14)16-11)8-3-1-2-4-8/h5,8-9H,1-4,6-7,13H2,(H2,14,15,16)
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InChIKey
DMQGRIJTXNTELD-UHFFFAOYSA-N
Physicochemical Property
logP
0.8637
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
81.06
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
17

"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: 24797956
SID: 49741848
ChEMBL ID
CHEMBL3236558
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: 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 = 25.12 nM
   TI
   LI
   LO
   TS
2
Ki = 5.5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 1300 nM