General Information of the Compound
Compound ID
CP0069316
Compound Name
1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
    Show/Hide
Structure
Formula
C21H23F5N6O
Molecular Weight
470.446
Canonical SMILES
CC(=O)N1CCC(CC1)c1cc(Nc2cc(ccn2)C(F)(F)F)nc(n1)N1CCC(F)(F)C1
    Show/Hide
InChI
InChI=1S/C21H23F5N6O/c1-13(33)31-7-3-14(4-8-31)16-11-18(29-17-10-15(2-6-27-17)21(24,25)26)30-19(28-16)32-9-5-20(22,23)12-32/h2,6,10-11,14H,3-5,7-9,12H2,1H3,(H,27,28,29,30)
    Show/Hide
InChIKey
JAXBPMVTQNGQOE-UHFFFAOYSA-N
Physicochemical Property
logP
4.2053
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
74.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
33

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 117685497
ChEMBL ID
CHEMBL3393324
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: PT02542, Mitogen-activated protein kinase kinase kinase 12
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 300 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 33 nM