General Information of the Compound
Compound ID
CP0578950
Compound Name
4-[[4-[cyclohexyl(methyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
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Structure
Formula
C19H22F3N5O
Molecular Weight
393.413
Canonical SMILES
CN(C1CCCCC1)c1nc(Nc2ccc(cc2)C(N)=O)ncc1C(F)(F)F
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InChI
InChI=1S/C19H22F3N5O/c1-27(14-5-3-2-4-6-14)17-15(19(20,21)22)11-24-18(26-17)25-13-9-7-12(8-10-13)16(23)28/h7-11,14H,2-6H2,1H3,(H2,23,28)(H,24,25,26)
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InChIKey
XAEFLPQOZOBPDN-UHFFFAOYSA-N
Physicochemical Property
logP
4.1068
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
84.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 156015384
ChEMBL ID
CHEMBL4640920
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: PT00892, Tyrosine-protein kinase JAK3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 77 nM
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