General Information of the Compound
Compound ID
CP0412118
Compound Name
6-(4-methylpiperazin-1-yl)-9Hpurine
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Synonyms
6-(4-methylpiperazin-1-yl)-7H-purine
6-(4-methylpiperazin-1-yl)-9H-purine
6-(4-methylpiperazin-1-yl)-9Hpurine
6-(4-methylpiperazinyl)purine
99172-01-7
AB00588487-02
AC1LFNRL
AKOS001427557
AKOS005562847
BBL036787
BDBM50304512
CCG-26902
CHEMBL594152
HMS1650E09
HMS2684L19
MCULE-5386395090
MLS000419169
MolPort-000-384-358
MolPort-000-847-583
NSC-510935
NSC510935
Oprea1_666011
SCHEMBL13718480
SDCCGMLS-0065440.P001
SMR000319851
SR-01000104630
SR-01000104630-1
ST45178781
STK630143
Z57745256
ZINC213869
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Structure
Formula
C10H14N6
Molecular Weight
218.264
Canonical SMILES
CN1CCN(CC1)c1ncnc2nc[nH]c12
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InChI
InChI=1S/C10H14N6/c1-15-2-4-16(5-3-15)10-8-9(12-6-11-8)13-7-14-10/h6-7H,2-5H2,1H3,(H,11,12,13,14)
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InChIKey
AXPCNBLIEMWMMG-UHFFFAOYSA-N
Physicochemical Property
logP
0.1047
Rotatable Bonds
1
Heavy Atom Count
16
Polar Areas
60.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
16

"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: 756701
ChEMBL ID
CHEMBL594152
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: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 14581 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01711, Histamine H4 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 18400 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 6-(4-methylpiperazin-1-yl)-9Hpurine )
Drug Name 6-(4-methylpiperazin-1-yl)-9Hpurine
Target(s)
Histamine H4 receptor (H4R)
 Target Info 
Inhibitor