General Information of the Compound
Compound ID
CP0903925
Compound Name
5-Benzyl-6-morpholin-4-yl-2-pyridin-2-yl-pyrimidin-4-ylamine
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Structure
Formula
C20H21N5O
Molecular Weight
347.422
Canonical SMILES
Nc1nc(-c2ccccn2)nc(N2CCOCC2)c1Cc1ccccc1
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InChI
InChI=1S/C20H21N5O/c21-18-16(14-15-6-2-1-3-7-15)20(25-10-12-26-13-11-25)24-19(23-18)17-8-4-5-9-22-17/h1-9H,10-14H2,(H2,21,23,24)
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InChIKey
YNGHHGNVZVZAPC-UHFFFAOYSA-N
Physicochemical Property
logP
2.5482
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
77.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 51040928
SID: 117701493
ChEMBL ID
CHEMBL4460884
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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