General Information of the Compound
Compound ID
CP0959184
Compound Name
4-{5-[(2-Fluorophenyl)methyl]-6-(morpholin-4-yl)-2-(pyridin-2-yl)pyrimidin-4-yl}morpholine
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Structure
Formula
C24H26FN5O2
Molecular Weight
435.503
Canonical SMILES
Fc1ccccc1Cc1c(N2CCOCC2)nc(-c2ccccn2)nc1N1CCOCC1
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InChI
InChI=1S/C24H26FN5O2/c25-20-6-2-1-5-18(20)17-19-23(29-9-13-31-14-10-29)27-22(21-7-3-4-8-26-21)28-24(19)30-11-15-32-16-12-30/h1-8H,9-17H2
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InChIKey
UEJDPCDDOMKYNM-UHFFFAOYSA-N
Physicochemical Property
logP
2.9417
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
63.61
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 67035412
ChEMBL ID
CHEMBL4518831
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: PT06765, Hepcidin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
IC50 > 50000 nM
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