General Information of the Compound
Compound ID
CP0060463
Compound Name
4-[(3R)-3-aminopyrrolidin-1-yl]-6-benzylpyrimidin-2-amine
    Show/Hide
Structure
Formula
C15H19N5
Molecular Weight
269.352
Canonical SMILES
N[C@@H]1CCN(C1)c1cc(Cc2ccccc2)nc(N)n1
    Show/Hide
InChI
InChI=1S/C15H19N5/c16-12-6-7-20(10-12)14-9-13(18-15(17)19-14)8-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10,16H2,(H2,17,18,19)/t12-/m1/s1
    Show/Hide
InChIKey
RHWLGGMQMOADRO-GFCCVEGCSA-N
Physicochemical Property
logP
1.187
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
81.06
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
20

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 53378933
SID: 125301505
ChEMBL ID
CHEMBL3236573
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
Ki = 100 nM
   TI
   LI
   LO
   TS