2-cyano-N-[3-[6-(4-morpholinoanilino)pyrimidin-4-yl]phenyl]acetamide

Inhibitor information

CovInDB Inhibitor
CI006031
Name
2-cyano-N-[3-[6-(4-morpholinoanilino)pyrimidin-4-yl]phenyl]acetamide
Molecular Formula
C23H22N6O2
Molecular Weight
414.1804239 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
2-cyano-N-[3-[6-(4-morpholinoanilino)pyrimidin-4-yl]phenyl]acetamide
InChI
InChI=1S/C23H22N6O2/c24-9-8-23(30)28-19-3-1-2-17(14-19)21-15-22(26-16-25-21)27-18-4-6-20(7-5-18)29-10-12-31-13-11-29/h1-7,14-16H,8,10-13H2,(H,28,30)(H,25,26,27)
InChI Key
AJAGUIOCVBDKSM-UHFFFAOYSA-N
Canonical SMILES
N#CCC(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

414.1804239 g/mol

Computed by RDKit

logP

3.085

Computed by ALOGPS

logS

-5.888

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

103.17 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


Similar compounds in Virtual Screening library

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ZC269488

Similarity Score: 0.59

ZC1360793

Similarity Score: 0.53



Similar Natural compounds

No similar natural compounds found for this inhibitor.