N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(2-thienyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

CovInDB Inhibitor

CI004525

Name

N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(2-thienyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Molecular Formula

C₂₈H₂₉N₇OS

Molecular Weight

511.22 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(2-thienyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

InChI

InChI=1S/C28H29N7OS/c1-3-26(36)31-23-7-4-5-8-24(23)32-27-22(25-9-6-18-37-25)19-29-28(33-27)30-20-10-12-21(13-11-20)35-16-14-34(2)15-17-35/h3-13,18-19H,1,14-17H2,2H3,(H,31,36)(H2,29,30,32,33)

InChI Key

KEWIRIKBVUGJRB-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1cccs1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

511.22 g/mol

Computed by RDKit

logP

4.89

Computed by ALOGPS

logS

-5.04

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

85.42 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.