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

CovInDB Inhibitor

CI005451

Name

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

Molecular Formula

C₂₈H₂₉N₅O₃

Molecular Weight

483.2270398 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H29N5O3/c1-5-20-10-13-26(31-28(20)36-23-9-7-8-21(18-23)29-27(34)6-2)30-24-12-11-22(19-25(24)35-4)33-16-14-32(3)15-17-33/h1,6-13,18-19H,2,14-17H2,3-4H3,(H,29,34)(H,30,31)

InChI Key

XUSBCYKPDREHOP-UHFFFAOYSA-N

Canonical SMILES

C#Cc1ccc(Nc2ccc(N3CCN(C)CC3)cc2OC)nc1Oc1cccc(NC(=O)C=C)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

483.2270398 g/mol

Computed by RDKit

logP

4.777

Computed by ALOGPS

logS

-6.798

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

78.96 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.