General Information of the Compound
Compound ID
CP0376789
Compound Name
4-(Piperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
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Structure
Formula
C11H14N4
Molecular Weight
202.261
Canonical SMILES
C1CCN(CC1)c1ncnc2[nH]ccc12
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InChI
InChI=1S/C11H14N4/c1-2-6-15(7-3-1)11-9-4-5-12-10(9)13-8-14-11/h4-5,8H,1-3,6-7H2,(H,12,13,14)
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InChIKey
CCLPCRBBSXRSNQ-UHFFFAOYSA-N
Physicochemical Property
logP
1.9482
Rotatable Bonds
1
Heavy Atom Count
15
Polar Areas
44.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
15

"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: 49855558
SID: 104228561
ChEMBL ID
CHEMBL1630766
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: PT01659, Tyrosine-protein kinase JAK1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00892, Tyrosine-protein kinase JAK3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  2
1
IC50 = 160 nM
   TI
   LI
   LO
   TS
2
IC50 = 210 nM
   TI
   LI
   LO
   TS