General Information of the Compound
Compound ID
CP0384383
Compound Name
2-(4-pyridin-2-ylpiperazin-1-yl)-N-pyrimidin-5-ylacetamide
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Structure
Formula
C15H18N6O
Molecular Weight
298.35
Canonical SMILES
O=C(CN1CCN(CC1)c1ccccn1)Nc1cncnc1
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InChI
InChI=1S/C15H18N6O/c22-15(19-13-9-16-12-17-10-13)11-20-5-7-21(8-6-20)14-3-1-2-4-18-14/h1-4,9-10,12H,5-8,11H2,(H,19,22)
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InChIKey
FAJYRICKUKIVSP-UHFFFAOYSA-N
Physicochemical Property
logP
0.6323
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
74.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
22

"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: 155522719
ChEMBL ID
CHEMBL4453069
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: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 94255 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 50000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 50000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 39290 nM
   TI
   LI
   LO
   TS