General Information of the Compound
Compound ID
CP0009912
Compound Name
3-(4-Aminophenyl)-4-((3-chlorophenyl)amino)-1H-pyrazolo[3,4-d]pyrimidine Hydrochloride
    Show/Hide
Structure
Formula
C17H13ClN6
Molecular Weight
336.786
Canonical SMILES
Nc1ccc(cc1)-c1[nH]nc2ncnc(Nc3cccc(Cl)c3)c12
    Show/Hide
InChI
InChI=1S/C17H13ClN6/c18-11-2-1-3-13(8-11)22-16-14-15(10-4-6-12(19)7-5-10)23-24-17(14)21-9-20-16/h1-9H,19H2,(H2,20,21,22,23,24)
    Show/Hide
InChIKey
BXQSENVZNNEEBV-UHFFFAOYSA-N
Physicochemical Property
logP
3.9991
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
92.51
Hydrogen Bond Donor Count
3
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: 5327846
SID: 15622126
ChEMBL ID
CHEMBL332906
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: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 800 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2 nM