General Information of the Compound
Compound ID
CP0171496
Compound Name
(R)-N2-cyclopentyl-6-(3-(methylamino)pyrrolidin-1-yl)pyrimidine-2,4-diamine
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Structure
Formula
C14H24N6
Molecular Weight
276.388
Canonical SMILES
CN[C@@H]1CCN(C1)c1cc(N)nc(NC2CCCC2)n1
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InChI
InChI=1S/C14H24N6/c1-16-11-6-7-20(9-11)13-8-12(15)18-14(19-13)17-10-4-2-3-5-10/h8,10-11,16H,2-7,9H2,1H3,(H3,15,17,18,19)/t11-/m1/s1
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InChIKey
UGJJQVQFBJRCAA-LLVKDONJSA-N
Physicochemical Property
logP
1.2114
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
79.1
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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: 54582865
ChEMBL ID
CHEMBL1770959
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 = 12.59 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 6 nM