N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

CovInDB Inhibitor

CI002973

Name

N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

Molecular Formula

C₂₆H₂₇ClN₆O₃

Molecular Weight

506.18 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[3-[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

InChI

InChI=1S/C26H27ClN6O3/c1-3-23(34)29-20-5-4-6-21(16-20)36-25-22(27)17-28-26(31-25)30-19-9-7-18(8-10-19)15-24(35)33-13-11-32(2)12-14-33/h3-10,16-17H,1,11-15H2,2H3,(H,29,34)(H,28,30,31)

InChI Key

PATSNFRLSJKMKA-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CC(=O)N4CCN(C)CC4)cc3)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

506.18 g/mol

Computed by RDKit

logP

4.03

Computed by ALOGPS

logS

-4.19

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

99.69 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.