General Information of the Compound
Compound ID
CP0510184
Compound Name
2-amino-N-[[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl]-8-methoxyquinazoline-4-carboxamide
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Structure
Formula
C19H21N5O3
Molecular Weight
367.409
Canonical SMILES
COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc(n1)C(C)(C)O
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InChI
InChI=1S/C19H21N5O3/c1-19(2,26)14-9-4-6-11(22-14)10-21-17(25)16-12-7-5-8-13(27-3)15(12)23-18(20)24-16/h4-9,26H,10H2,1-3H3,(H,21,25)(H2,20,23,24)
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InChIKey
YSQYIDLYPHAUDH-UHFFFAOYSA-N
Physicochemical Property
logP
1.773
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
123.25
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 91864603
ChEMBL ID
CHEMBL3932655
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: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 0.4 nM
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