General Information of the Compound
Compound ID
CP0337586
Compound Name
(R)-4-(3-(methylamino)pyrrolidin-1-yl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine
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Structure
Formula
C13H22N6
Molecular Weight
262.361
Canonical SMILES
CN[C@@H]1CCN(C1)c1cc(nc(N)n1)N1CCCC1
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InChI
InChI=1S/C13H22N6/c1-15-10-4-7-19(9-10)12-8-11(16-13(14)17-12)18-5-2-3-6-18/h8,10,15H,2-7,9H2,1H3,(H2,14,16,17)/t10-/m1/s1
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InChIKey
LHEZCRHIKJOQOE-SNVBAGLBSA-N
Physicochemical Property
logP
0.4571
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
70.31
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
19

"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: 54583875
ChEMBL ID
CHEMBL1770995
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
EC50 > 10000 nM
   TI
   LI
   LO
   TS
2
Kd = 7.943 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 36 nM