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

CovInDB Inhibitor

CI005442

Name

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

Molecular Formula

C₂₄H₂₄ClN₅O₂

Molecular Weight

449.1618527 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C24H24ClN5O2/c1-2-23(31)28-18-4-3-5-20(16-18)32-24-21(25)10-11-22(29-24)27-17-6-8-19(9-7-17)30-14-12-26-13-15-30/h2-11,16,26H,1,12-15H2,(H,27,29)(H,28,31)

InChI Key

MRTOVCAXMUXNBO-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCNCC4)cc3)ccc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

449.1618527 g/mol

Computed by RDKit

logP

4.366

Computed by ALOGPS

logS

-6.509

Computed by ALOGPS

Heavy Atom Count

32

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

78.52 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.