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

CovInDB Inhibitor

CI001936

Name

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

Molecular Formula

C₂₄H₂₆N₆O₂

Molecular Weight

430.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

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

InChI Key

YMGOCZZVGKTJLG-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccccc1Oc1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

430.5 g/mol

Computed by RDKit

logP

3.98

Computed by ALOGPS

logS

-4.1

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.