General Information of the Compound
Compound ID
CP0645094
Compound Name
6-(1H-Benzo[d]imidazol-1-yl)-N-(5-(2-morpholinoethoxy)pyridin-2-yl)pyrimidin-4-amine
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Structure
Formula
C22H23N7O2
Molecular Weight
417.473
Canonical SMILES
c1ccc2c(c1)ncn2-c1cc(Nc2ccc(OCCN3CCOCC3)cn2)ncn1
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InChI
InChI=1S/C22H23N7O2/c1-2-4-19-18(3-1)26-16-29(19)22-13-21(24-15-25-22)27-20-6-5-17(14-23-20)31-12-9-28-7-10-30-11-8-28/h1-6,13-16H,7-12H2,(H,23,24,25,27)
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InChIKey
REJHOMMDDHCCJU-UHFFFAOYSA-N
Physicochemical Property
logP
2.6651
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
90.22
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
31

"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: 134133649
ChEMBL ID
CHEMBL3900925
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 = 295 nM
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