General Information of the Compound
Compound ID
CP0324935
Compound Name
4-(3-methoxy-4-prop-2-ynoxyphenyl)-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine
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Structure
Formula
C23H19N3O3
Molecular Weight
385.423
Canonical SMILES
COc1cc(ccc1OCC#C)-c1cc(nc(N)n1)-c1ccc(OCC#C)cc1
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InChI
InChI=1S/C23H19N3O3/c1-4-12-28-18-9-6-16(7-10-18)19-15-20(26-23(24)25-19)17-8-11-21(29-13-5-2)22(14-17)27-3/h1-2,6-11,14-15H,12-13H2,3H3,(H2,24,25,26)
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InChIKey
DSAIHYLTNIZWHK-UHFFFAOYSA-N
Physicochemical Property
logP
3.4254
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
79.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 155523893
ChEMBL ID
CHEMBL4454141
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: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 20030 nM
   TI
   LI
   LO
   TS