General Information of the Compound
Compound ID
CP0256596
Compound Name
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
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Structure
Formula
C20H27N7O
Molecular Weight
381.484
Canonical SMILES
COC1CCN(CC1)c1nccc(Nc2cc3n(C(C)C)c(C)nc3cn2)n1
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InChI
InChI=1S/C20H27N7O/c1-13(2)27-14(3)23-16-12-22-19(11-17(16)27)24-18-5-8-21-20(25-18)26-9-6-15(28-4)7-10-26/h5,8,11-13,15H,6-7,9-10H2,1-4H3,(H,21,22,24,25)
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InChIKey
QUOQTGPAFKSIQB-UHFFFAOYSA-N
Physicochemical Property
logP
3.46942
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
80.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
28

"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: 90183367
ChEMBL ID
CHEMBL3736508
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
CL000157 NCI-H1975 Homo sapiens (Human)  1
1
IC50 = 882 nM
   TI
   LI
   LO
   TS
CL000246 NCI-H292 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 875 nM