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

CovInDB Inhibitor

CI006188

Name

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

Molecular Formula

C₂₅H₂₂N₆O₃

Molecular Weight

454.1753386 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C25H22N6O3/c1-3-23(32)28-18-5-4-6-19(15-18)30-25-27-16-26-24(31-25)29-17-7-9-21(10-8-17)34-22-13-11-20(33-2)12-14-22/h3-16H,1H2,2H3,(H,28,32)(H2,26,27,29,30,31)

InChI Key

OCSVJMPLVOVWGM-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(Oc4ccc(OC)cc4)cc3)n2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

454.1753386 g/mol

Computed by RDKit

logP

5.071

Computed by ALOGPS

logS

-6.833

Computed by ALOGPS

Heavy Atom Count

34

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

9

Computed by RDKit

Topological Polar Surface Area

110.29 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.