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

CovInDB Inhibitor

CI002974

Name

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

Molecular Formula

C₂₆H₂₉ClN₆O₂

Molecular Weight

492.2 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)ethyl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

InChI

InChI=1S/C26H29ClN6O2/c1-3-24(34)29-21-5-4-6-22(17-21)35-25-23(27)18-28-26(31-25)30-20-9-7-19(8-10-20)11-12-33-15-13-32(2)14-16-33/h3-10,17-18H,1,11-16H2,2H3,(H,29,34)(H,28,30,31)

InChI Key

FXIZPLLEWPMMAD-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

492.2 g/mol

Computed by RDKit

logP

4.55

Computed by ALOGPS

logS

-4.48

Computed by ALOGPS

Heavy Atom Count

35

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

9

Computed by RDKit

Topological Polar Surface Area

82.62 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.