2-cyano-N-[2-[3-[6-(4-morpholinoanilino)pyrimidin-4-yl]anilino]-2-oxo-ethyl]acetamide

Inhibitor information

CovInDB Inhibitor
CI006041
Name
2-cyano-N-[2-[3-[6-(4-morpholinoanilino)pyrimidin-4-yl]anilino]-2-oxo-ethyl]acetamide
Molecular Formula
C25H25N7O3
Molecular Weight
471.2018877 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
2-cyano-N-[2-[3-[6-(4-morpholinoanilino)pyrimidin-4-yl]anilino]-2-oxo-ethyl]acetamide
InChI
InChI=1S/C25H25N7O3/c26-9-8-24(33)27-16-25(34)31-20-3-1-2-18(14-20)22-15-23(29-17-28-22)30-19-4-6-21(7-5-19)32-10-12-35-13-11-32/h1-7,14-15,17H,8,10-13,16H2,(H,27,33)(H,31,34)(H,28,29,30)
InChI Key
DTKMQFSLZGYLGU-UHFFFAOYSA-N
Canonical SMILES
N#CCC(=O)NCC(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

471.2018877 g/mol

Computed by RDKit

logP

2.08

Computed by ALOGPS

logS

-5.236

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

132.27 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: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.