N-[3-[[3-cyano-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridyl]oxy]phenyl]prop-2-enamide

CovInDB Inhibitor

CI005450

Name

N-[3-[[3-cyano-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridyl]oxy]phenyl]prop-2-enamide

Molecular Formula

C₂₇H₂₈N₆O₃

Molecular Weight

484.2222888 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[3-cyano-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridyl]oxy]phenyl]prop-2-enamide

InChI

InChI=1S/C27H28N6O3/c1-4-26(34)29-20-6-5-7-22(16-20)36-27-19(18-28)8-11-25(31-27)30-23-10-9-21(17-24(23)35-3)33-14-12-32(2)13-15-33/h4-11,16-17H,1,12-15H2,2-3H3,(H,29,34)(H,30,31)

InChI Key

WWKMFIGDHGSHGC-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2C#N)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

484.2222888 g/mol

Computed by RDKit

logP

4.316

Computed by ALOGPS

logS

-6.697

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

102.75 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.