General Information of the Compound
Compound ID
CP0718475
Compound Name
2-(4-(4-(4-(tert-pentyl)phenoxy)butyl)piperazin-1-yl)pyrimidine
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Structure
Formula
C23H34N4O
Molecular Weight
382.552
Canonical SMILES
CCC(C)(C)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1
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InChI
InChI=1S/C23H34N4O/c1-4-23(2,3)20-8-10-21(11-9-20)28-19-6-5-14-26-15-17-27(18-16-26)22-24-12-7-13-25-22/h7-13H,4-6,14-19H2,1-3H3
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InChIKey
WELARDHQWUKXHG-UHFFFAOYSA-N
Physicochemical Property
logP
4.1454
Rotatable Bonds
9
Heavy Atom Count
28
Polar Areas
41.49
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 145958501
ChEMBL ID
CHEMBL4162840
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2264 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2264 nM