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

CovInDB Inhibitor

CI002977

Name

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

Molecular Formula

C₂₄H₂₅ClN₆OS

Molecular Weight

480.15 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C24H25ClN6OS/c1-3-22(32)27-18-5-4-6-20(15-18)33-23-21(25)16-26-24(29-23)28-17-7-9-19(10-8-17)31-13-11-30(2)12-14-31/h3-10,15-16H,1,11-14H2,2H3,(H,27,32)(H,26,28,29)

InChI Key

KIISCIGBPUVZBF-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

480.15 g/mol

Computed by RDKit

logP

5.14

Computed by ALOGPS

logS

-4.68

Computed by ALOGPS

Heavy Atom Count

33

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

73.39 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.