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

CovInDB Inhibitor

CI005454

Name

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

Molecular Formula

C₃₁H₃₈N₆O₃

Molecular Weight

542.3005391 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H38N6O3/c1-4-30(38)32-23-9-8-10-25(21-23)40-31-27(37-15-6-5-7-16-37)13-14-29(34-31)33-26-12-11-24(22-28(26)39-3)36-19-17-35(2)18-20-36/h4,8-14,21-22H,1,5-7,15-20H2,2-3H3,(H,32,38)(H,33,34)

InChI Key

LNKCHNIZIPLRTG-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCC2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

542.3005391 g/mol

Computed by RDKit

logP

5.704

Computed by ALOGPS

logS

-7.361

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

82.2 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.