N-[3-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

CovInDB Inhibitor

CI006182

Name

N-[3-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

Molecular Formula

C₂₄H₂₁N₇O₂

Molecular Weight

439.1756729 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

InChI

InChI=1S/C24H21N7O2/c1-2-21(32)26-17-7-6-8-18(15-17)28-24-30-22(25)29-23(31-24)27-16-11-13-20(14-12-16)33-19-9-4-3-5-10-19/h2-15H,1H2,(H,26,32)(H4,25,27,28,29,30,31)

InChI Key

CHKBLYFFCFUENW-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Nc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

439.1756729 g/mol

Computed by RDKit

logP

4.889

Computed by ALOGPS

logS

-6.509

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

4

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

127.08 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.