General Information of the Compound
Compound ID
CP0304519
Compound Name
[5-[[3-[[6-(3,3-dimethylbutylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]furan-2-yl]methanol
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Structure
Formula
C20H31N5O2
Molecular Weight
373.501
Canonical SMILES
CC(C)(C)CCNc1cc(NC2CCN(Cc3ccc(CO)o3)C2)ncn1
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InChI
InChI=1S/C20H31N5O2/c1-20(2,3)7-8-21-18-10-19(23-14-22-18)24-15-6-9-25(11-15)12-16-4-5-17(13-26)27-16/h4-5,10,14-15,26H,6-9,11-13H2,1-3H3,(H2,21,22,23,24)
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InChIKey
OJSZEXPISQGVRD-UHFFFAOYSA-N
Physicochemical Property
logP
3.0964
Rotatable Bonds
8
Heavy Atom Count
27
Polar Areas
86.45
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 57399107
ChEMBL ID
CHEMBL1915532
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2110 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 2110 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2110 nM