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

CovInDB Inhibitor

CI005453

Name

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

Molecular Formula

C₃₀H₃₆N₆O₃

Molecular Weight

528.284889 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-pyrrolidin-1-yl-2-pyridyl]oxy]phenyl]prop-2-enamide

InChI

InChI=1S/C30H36N6O3/c1-4-29(37)31-22-8-7-9-24(20-22)39-30-26(36-14-5-6-15-36)12-13-28(33-30)32-25-11-10-23(21-27(25)38-3)35-18-16-34(2)17-19-35/h4,7-13,20-21H,1,5-6,14-19H2,2-3H3,(H,31,37)(H,32,33)

InChI Key

WOMLNSKRAQZIPG-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

528.284889 g/mol

Computed by RDKit

logP

5.307

Computed by ALOGPS

logS

-7.161

Computed by ALOGPS

Heavy Atom Count

39

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.