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

CovInDB Inhibitor

CI005455

Name

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

Molecular Formula

C₃₂H₄₀N₆O₃

Molecular Weight

556.3161891 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C32H40N6O3/c1-4-31(39)33-24-10-9-11-26(22-24)41-32-28(38-16-7-5-6-8-17-38)14-15-30(35-32)34-27-13-12-25(23-29(27)40-3)37-20-18-36(2)19-21-37/h4,9-15,22-23H,1,5-8,16-21H2,2-3H3,(H,33,39)(H,34,35)

InChI Key

IXZBVAOGQKMSCW-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCCC2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

556.3161891 g/mol

Computed by RDKit

logP

6.075

Computed by ALOGPS

logS

-7.561

Computed by ALOGPS

Heavy Atom Count

41

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.