General Information of the Compound
Compound ID
CP0361322
Compound Name
4-cyclopentyl-6-(1,7-diazaspiro[4.4]nonan-7-yl)pyrimidin-2-amine
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Structure
Formula
C16H25N5
Molecular Weight
287.411
Canonical SMILES
Nc1nc(cc(n1)N1CCC2(CCCN2)C1)C1CCCC1
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InChI
InChI=1S/C16H25N5/c17-15-19-13(12-4-1-2-5-12)10-14(20-15)21-9-7-16(11-21)6-3-8-18-16/h10,12,18H,1-9,11H2,(H2,17,19,20)
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InChIKey
BJCCJZOEFDQQHO-UHFFFAOYSA-N
Physicochemical Property
logP
2.0487
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
67.07
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: 24996854
SID: 56338949
ChEMBL ID
CHEMBL3236564
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 = 2.512 nM
   TI
   LI
   LO
   TS
2
Ki = 11.2 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 > 10000 nM