General Information of the Compound
Compound ID
CP0115852
Compound Name
N-cyclopentyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
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Structure
Formula
C14H23N5
Molecular Weight
261.373
Canonical SMILES
CN1CCN(CC1)c1ccnc(NC2CCCC2)n1
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InChI
InChI=1S/C14H23N5/c1-18-8-10-19(11-9-18)13-6-7-15-14(17-13)16-12-4-2-3-5-12/h6-7,12H,2-5,8-11H2,1H3,(H,15,16,17)
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InChIKey
YESREZYFRANQPJ-UHFFFAOYSA-N
Physicochemical Property
logP
1.5829
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
44.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
19

"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: 58227127
ChEMBL ID
CHEMBL3393543
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)  1
1
EC50 = 75 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 63 nM