General Information of the Compound
Compound ID
CP0291008
Compound Name
3-(6-(2-(4-fluorophenyl)pyrrolidin-1-yl)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
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Structure
Formula
C20H18FN7
Molecular Weight
375.411
Canonical SMILES
Nc1nn2cccnc2c1-c1cc(ncn1)N1CCCC1c1ccc(F)cc1
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InChI
InChI=1S/C20H18FN7/c21-14-6-4-13(5-7-14)16-3-1-9-27(16)17-11-15(24-12-25-17)18-19(22)26-28-10-2-8-23-20(18)28/h2,4-8,10-12,16H,1,3,9H2,(H2,22,26)
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InChIKey
WNDJXHTVTVODGW-UHFFFAOYSA-N
Physicochemical Property
logP
3.2491
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
85.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 44158658
SID: 85158759
ChEMBL ID
CHEMBL582808
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: PT01214, Tyrosine-protein kinase JAK2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000128 TF-1 Homo sapiens (Human)  1
1
IC50 > 20000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.4 nM
Protein ID: PT00892, Tyrosine-protein kinase JAK3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000129 HT-2 Mus musculus (Mouse)  1
1
IC50 = 3100 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 86 nM