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

CovInDB Inhibitor

CI005446

Name

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

Molecular Formula

C₂₈H₃₀ClN₅O₂

Molecular Weight

503.2088029 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H30ClN5O2/c1-2-27(35)31-22-4-3-5-24(18-22)36-28-25(29)12-13-26(32-28)30-21-8-10-23(11-9-21)34-16-14-33(15-17-34)19-20-6-7-20/h2-5,8-13,18,20H,1,6-7,14-17,19H2,(H,30,32)(H,31,35)

InChI Key

GWETZOBRIHQHJM-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC5CC5)CC4)cc3)ccc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

503.2088029 g/mol

Computed by RDKit

logP

5.759

Computed by ALOGPS

logS

-6.901

Computed by ALOGPS

Heavy Atom Count

36

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.