N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide

CovInDB Inhibitor

CI005458

Name

N-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridyl]oxy]-2-methyl-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-[5-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-pyrrolidin-1-yl-2-pyridyl]oxy]-2-methyl-phenyl]prop-2-enamide

InChI

InChI=1S/C31H38N6O3/c1-5-30(38)33-26-21-24(10-8-22(26)2)40-31-27(37-14-6-7-15-37)12-13-29(34-31)32-25-11-9-23(20-28(25)39-4)36-18-16-35(3)17-19-36/h5,8-13,20-21H,1,6-7,14-19H2,2-4H3,(H,32,34)(H,33,38)

InChI Key

JAHBFOVLZZJYDG-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC2)ccc1C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

542.3005391 g/mol

Computed by RDKit

logP

5.513

Computed by ALOGPS

logS

-7.166

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.