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

CovInDB Inhibitor

CI002982

Name

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

Molecular Formula

C₂₄H₂₆N₆O₂

Molecular Weight

430.21 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C24H26N6O2/c1-3-22(31)26-19-5-4-6-21(17-19)32-23-11-12-25-24(28-23)27-18-7-9-20(10-8-18)30-15-13-29(2)14-16-30/h3-12,17H,1,13-16H2,2H3,(H,26,31)(H,25,27,28)

InChI Key

TXJFHJAUAOXUNX-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

430.21 g/mol

Computed by RDKit

logP

3.97

Computed by ALOGPS

logS

-4.12

Computed by ALOGPS

Heavy Atom Count

32

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

7

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.