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

CovInDB Inhibitor

CI005440

Name

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

Molecular Formula

C₂₆H₂₈ClN₅O₃

Molecular Weight

493.1880674 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H28ClN5O3/c1-4-25(33)28-18-6-5-7-20(16-18)35-26-21(27)9-11-24(30-26)29-22-10-8-19(17-23(22)34-3)32-14-12-31(2)13-15-32/h4-11,16-17H,1,12-15H2,2-3H3,(H,28,33)(H,29,30)

InChI Key

VMMYPYDOTNDREB-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

493.1880674 g/mol

Computed by RDKit

logP

4.938

Computed by ALOGPS

logS

-6.816

Computed by ALOGPS

Heavy Atom Count

35

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.