General Information of the Compound
Compound ID
CP0361356
Compound Name
4-cyclohexyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
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Structure
Formula
C15H25N5
Molecular Weight
275.4
Canonical SMILES
CN[C@@H]1CCN(C1)c1cc(nc(N)n1)C1CCCCC1
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InChI
InChI=1S/C15H25N5/c1-17-12-7-8-20(10-12)14-9-13(18-15(16)19-14)11-5-3-2-4-6-11/h9,11-12,17H,2-8,10H2,1H3,(H2,16,18,19)/t12-/m1/s1
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InChIKey
YGIIEYJCEMDSRT-GFCCVEGCSA-N
Physicochemical Property
logP
1.9046
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
67.07
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).

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PubChem ID
CID: 59777341
ChEMBL ID
CHEMBL3236576
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 < 0.1 nM
   TI
   LI
   LO
   TS
2
Ki = 2.3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 > 10000 nM