General Information of the Compound
Compound ID
CP0473161
Compound Name
N-(3-chloro-4-fluorophenyl)-2,6-dimethylfuro[2,3-d]pyrimidin-4-amine
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Structure
Formula
C14H11ClFN3O
Molecular Weight
291.713
Canonical SMILES
Cc1cc2c(Nc3ccc(F)c(Cl)c3)nc(C)nc2o1
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InChI
InChI=1S/C14H11ClFN3O/c1-7-5-10-13(17-8(2)18-14(10)20-7)19-9-3-4-12(16)11(15)6-9/h3-6H,1-2H3,(H,17,18,19)
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InChIKey
CFCGQYSUNKOMQX-UHFFFAOYSA-N
Physicochemical Property
logP
4.37574
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
50.95
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 90645483
ChEMBL ID
CHEMBL3297894
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 = 30.2 nM
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   LI
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Protein ID: PT00864, Vascular endothelial growth factor receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000118 U-251MG Homo sapiens (Human)  1
1
IC50 = 58.2 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 18 nM
   TI
   LI
   LO
   TS