General Information of the Compound
Compound ID
CP0640666
Compound Name
N-(5-(2-(dimethylamino)ethoxy)pyridin-2-yl)-6-(2-methyl-1H-benzo[d]imidazol-1-yl)pyrimidin-4-amine
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Structure
Formula
C21H23N7O
Molecular Weight
389.463
Canonical SMILES
Cc1nc2ccccc2n1-c1cc(Nc2ccc(OCCN(C)C)cn2)ncn1
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InChI
InChI=1S/C21H23N7O/c1-15-25-17-6-4-5-7-18(17)28(15)21-12-20(23-14-24-21)26-19-9-8-16(13-22-19)29-11-10-27(2)3/h4-9,12-14H,10-11H2,1-3H3,(H,22,23,24,26)
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InChIKey
JEYSCBUEDROHLD-UHFFFAOYSA-N
Physicochemical Property
logP
3.20292
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
80.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
29

"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: 134143660
ChEMBL ID
CHEMBL3916672
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: PT05364, Heat shock factor protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
IC50 = 4280 nM
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