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

CovInDB Inhibitor

CI005447

Name

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

Molecular Formula

C₃₀H₃₄ClN₅O₂

Molecular Weight

531.240103 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C30H34ClN5O2/c1-2-29(37)33-24-8-5-9-26(20-24)38-30-27(31)14-15-28(34-30)32-23-10-12-25(13-11-23)36-18-16-35(17-19-36)21-22-6-3-4-7-22/h2,5,8-15,20,22H,1,3-4,6-7,16-19,21H2,(H,32,34)(H,33,37)

InChI Key

CNQAXEIADQCRSJ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC5CCCC5)CC4)cc3)ccc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

531.240103 g/mol

Computed by RDKit

logP

6.448

Computed by ALOGPS

logS

-7.328

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

69.73 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.