(E)-1-[(3R)-3-[4-amino-3-[3-chloro-4-(2-pyridylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]-4-(dimethylamino)but-2-en-1-one

Inhibitor information

CovInDB Inhibitor
CI004062
Name
(E)-1-[(3R)-3-[4-amino-3-[3-chloro-4-(2-pyridylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]-4-(dimethylamino)but-2-en-1-one
Molecular Formula
C28H31ClN8O2
Molecular Weight
546.23 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(E)-1-[(3R)-3-[4-amino-3-[3-chloro-4-(2-pyridylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]-4-(dimethylamino)but-2-en-1-one
InChI
InChI=1S/C28H31ClN8O2/c1-35(2)13-6-9-24(38)36-14-5-8-21(16-36)37-28-25(27(30)32-18-33-28)26(34-37)19-10-11-23(22(29)15-19)39-17-20-7-3-4-12-31-20/h3-4,6-7,9-12,15,18,21H,5,8,13-14,16-17H2,1-2H3,(H2,30,32,33)/b9-6+/t21-/m1/s1
InChI Key
FCXYRMQOMNCIGO-VHTFYLNKSA-N
Canonical SMILES
CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N)ncnc32)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

546.23 g/mol

Computed by RDKit

logP

3.46

Computed by ALOGPS

logS

-4.53

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

115.29 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.