N-[3-[[4-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

CovInDB Inhibitor

CI006194

Name

N-[3-[[4-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

Molecular Formula

C₂₃H₂₃N₇O₃

Molecular Weight

445.1862376 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[4-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

InChI

InChI=1S/C23H23N7O3/c1-2-20(31)26-18-4-3-5-19(14-18)28-23-25-15-24-22(29-23)27-17-8-6-16(7-9-17)21(32)30-10-12-33-13-11-30/h2-9,14-15H,1,10-13H2,(H,26,31)(H2,24,25,27,28,29)

InChI Key

YGBIZDCKPTXSEL-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

445.1862376 g/mol

Computed by RDKit

logP

2.627

Computed by ALOGPS

logS

-4.932

Computed by ALOGPS

Heavy Atom Count

33

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

7

Computed by RDKit

Topological Polar Surface Area

121.37 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.