General Information of the Compound
Compound ID
CP0576657
Compound Name
6-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine
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Structure
Formula
C18H19FN4O
Molecular Weight
326.375
Canonical SMILES
CCOc1cc2c(N[C@H](C)c3ccc(F)cc3)nc(C)nc2cn1
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InChI
InChI=1S/C18H19FN4O/c1-4-24-17-9-15-16(10-20-17)22-12(3)23-18(15)21-11(2)13-5-7-14(19)8-6-13/h5-11H,4H2,1-3H3,(H,21,22,23)/t11-/m1/s1
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InChIKey
KHAYGPSTXVIRRL-LLVKDONJSA-N
Physicochemical Property
logP
4.04412
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
59.93
Hydrogen Bond Donor Count
1
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).

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PubChem ID
CID: 146197361
ChEMBL ID
CHEMBL4456281
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
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 > 20000 nM
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   LI
   LO
   TS