General Information of the Compound
Compound ID
CP0382706
Compound Name
4-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopentylpyrimidin-2-amine
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Structure
Formula
C13H21N5
Molecular Weight
247.346
Canonical SMILES
N[C@@H]1CCN(C1)c1cc(nc(N)n1)C1CCCC1
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InChI
InChI=1S/C13H21N5/c14-10-5-6-18(8-10)12-7-11(16-13(15)17-12)9-3-1-2-4-9/h7,9-10H,1-6,8,14H2,(H2,15,16,17)/t10-/m1/s1
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InChIKey
IOYMEVXWUXSZAX-SNVBAGLBSA-N
Physicochemical Property
logP
1.2538
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
81.06
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
18

"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: 59777338
ChEMBL ID
CHEMBL3236556
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 = 0.631 nM
   TI
   LI
   LO
   TS
2
Ki = 0.92 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 > 10000 nM