General Information of the Compound
Compound ID
CP0207126
Compound Name
(R)-3-(6-(1-(4-fluorophenyl)butylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
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Structure
Formula
C20H20FN7
Molecular Weight
377.427
Canonical SMILES
CCC[C@@H](Nc1cc(ncn1)-c1c(N)nn2cccnc12)c1ccc(F)cc1
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InChI
InChI=1S/C20H20FN7/c1-2-4-15(13-5-7-14(21)8-6-13)26-17-11-16(24-12-25-17)18-19(22)27-28-10-3-9-23-20(18)28/h3,5-12,15H,2,4H2,1H3,(H2,22,27)(H,24,25,26)/t15-/m1/s1
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InChIKey
XCZBUTZZORQJOU-OAHLLOKOSA-N
Physicochemical Property
logP
3.8609
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
94.02
Hydrogen Bond Donor Count
2
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: 44159000
SID: 85159115
ChEMBL ID
CHEMBL584944
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 = 75 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.5 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 = 2400 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10 nM