General Information of the Compound
Compound ID
CP0424302
Compound Name
N-(3-fluoropyridin-4-yl)-2-(6-methylpyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    Show/Hide
Structure
Formula
C17H13FN6
Molecular Weight
320.331
Canonical SMILES
Cc1cccc(n1)-c1nc(Nc2ccncc2F)c2cc[nH]c2n1
    Show/Hide
InChI
InChI=1S/C17H13FN6/c1-10-3-2-4-14(21-10)17-23-15-11(5-8-20-15)16(24-17)22-13-6-7-19-9-12(13)18/h2-9H,1H3,(H2,19,20,22,23,24)
    Show/Hide
InChIKey
GAWGUDTUQRRPQK-UHFFFAOYSA-N
Physicochemical Property
logP
3.60602
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
79.38
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
24

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 126537506
ChEMBL ID
CHEMBL4210246
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: PT01221, TGF-beta receptor type-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  2
1
IC50 = 7 nM
   TI
   LI
   LO
   TS
2
Ki = 0.14 nM
   TI
   LI
   LO
   TS