General Information of the Compound
Compound ID
CP0575874
Compound Name
4-amino-2-[[1-(2-hydroxy-2-methylpropyl)-3-methylpyrazol-4-yl]amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    Show/Hide
Structure
Formula
C21H29N9O
Molecular Weight
423.525
Canonical SMILES
C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3cn(CC(C)(C)O)nc3C)nc2n1C
    Show/Hide
InChI
InChI=1S/C21H29N9O/c1-12-7-6-8-30(12)19-14(9-22)16-17(23)25-20(26-18(16)28(19)5)24-15-10-29(27-13(15)2)11-21(3,4)31/h10,12,31H,6-8,11H2,1-5H3,(H3,23,24,25,26)/t12-/m1/s1
    Show/Hide
InChIKey
GQYDPXASLMVZNK-GFCCVEGCSA-N
Physicochemical Property
logP
2.4303
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
133.84
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
10
Complexity
31

"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: 166632431
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: PT01378, Leucine-rich repeat serine/threonine-protein kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 180 nM
   TI
   LI
   LO
   TS
2
IC50 = 280 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 42 nM
2 IC50 = 49 nM