General Information of the Compound
Compound ID
CP0459165
Compound Name
1-N,1-N,4-N-trimethyl-4-N-(5-methylfuro[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
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Structure
Formula
C16H18N4O
Molecular Weight
282.347
Canonical SMILES
CN(C)c1ccc(cc1)N(C)c1ncnc2occ(C)c12
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InChI
InChI=1S/C16H18N4O/c1-11-9-21-16-14(11)15(17-10-18-16)20(4)13-7-5-12(6-8-13)19(2)3/h5-10H,1-4H3
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InChIKey
DOCOOOTYBYUKKY-UHFFFAOYSA-N
Physicochemical Property
logP
3.36512
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
45.4
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 145982824
ChEMBL ID
CHEMBL4245415
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 = 3.1 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
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
IC50 = 63 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 = 15.6 nM
   TI
   LI
   LO
   TS