N-[3-[2-(4-morpholinoanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI006021
Name
N-[3-[2-(4-morpholinoanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
Molecular Formula
C23H23N5O2
Molecular Weight
401.185175 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-[2-(4-morpholinoanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
InChI
InChI=1S/C23H23N5O2/c1-2-22(29)25-19-5-3-4-17(16-19)21-10-11-24-23(27-21)26-18-6-8-20(9-7-18)28-12-14-30-15-13-28/h2-11,16H,1,12-15H2,(H,25,29)(H,24,26,27)
InChI Key
QQJXMTLFSZGTMP-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

401.185175 g/mol

Computed by RDKit

logP

3.743

Computed by ALOGPS

logS

-5.928

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

79.38 Å2

Computed by RDKit



3D Structure



targets

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

selectivity

Target Activity Type Relation Value Unit Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.