General Information of the Compound
Compound ID
CP0431419
Compound Name
N,2,6-trimethyl-N-(4-propan-2-yloxyphenyl)furo[2,3-d]pyrimidin-4-amine
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Structure
Formula
C18H21N3O2
Molecular Weight
311.385
Canonical SMILES
CC(C)Oc1ccc(cc1)N(C)c1nc(C)nc2oc(C)cc12
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InChI
InChI=1S/C18H21N3O2/c1-11(2)22-15-8-6-14(7-9-15)21(5)17-16-10-12(3)23-18(16)20-13(4)19-17/h6-11H,1-5H3
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InChIKey
NTMALOHZZAUBAI-UHFFFAOYSA-N
Physicochemical Property
logP
4.39474
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
51.39
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 118729851
ChEMBL ID
CHEMBL3403518
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 = 102.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT00844, Platelet-derived growth factor receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000118 U-251MG Homo sapiens (Human)  1
1
IC50 = 84 nM
   TI
   LI
   LO
   TS
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 = 38.5 nM
   TI
   LI
   LO
   TS