General Information of the Compound
Compound ID
CP0562313
Compound Name
N-(2,2-dimethylpropyl)-N-[[4-[(E)-3-(4-piperidin-1-ylpiperidin-1-yl)prop-1-enyl]phenyl]methyl]-6-(trifluoromethyl)pyrimidin-4-amine
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Structure
Formula
C30H42F3N5
Molecular Weight
529.695
Canonical SMILES
CC(C)(C)CN(Cc1ccc(\C=C\CN2CCC(CC2)N2CCCCC2)cc1)c1cc(ncn1)C(F)(F)F
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InChI
InChI=1S/C30H42F3N5/c1-29(2,3)22-38(28-20-27(30(31,32)33)34-23-35-28)21-25-11-9-24(10-12-25)8-7-15-36-18-13-26(14-19-36)37-16-5-4-6-17-37/h7-12,20,23,26H,4-6,13-19,21-22H2,1-3H3/b8-7+
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InChIKey
PTDQNFUQDMYFGK-BQYQJAHWSA-N
Physicochemical Property
logP
6.5116
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
35.5
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 137651896
ChEMBL ID
CHEMBL4077221
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: PT06238, G-protein coupled receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 2970 nM
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