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

CovInDB Inhibitor

CI002965

Name

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

Molecular Formula

C₃₀H₃₆ClN₇O₃

Molecular Weight

577.26 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C30H36ClN7O3/c1-4-28(39)33-21-6-5-7-24(18-21)41-29-25(31)20-32-30(35-29)34-26-9-8-23(19-27(26)40-3)37-12-10-22(11-13-37)38-16-14-36(2)15-17-38/h4-9,18-20,22H,1,10-17H2,2-3H3,(H,33,39)(H,32,34,35)

InChI Key

SUQFSXIAGBTMRT-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

577.26 g/mol

Computed by RDKit

logP

5.01

Computed by ALOGPS

logS

-4.25

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

95.09 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.