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

CovInDB Inhibitor

CI002961

Name

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

Molecular Formula

C₂₆H₂₈ClN₅O₃

Molecular Weight

493.19 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H28ClN5O3/c1-4-24(33)29-19-8-5-9-20(14-19)35-25-21(27)15-28-26(31-25)30-22-11-10-17(13-23(22)34-3)18-7-6-12-32(2)16-18/h4-5,8-11,13-15,18H,1,6-7,12,16H2,2-3H3,(H,29,33)(H,28,30,31)

InChI Key

KDYFHVQTRZDZBU-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C4CCCN(C)C4)cc3OC)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

493.19 g/mol

Computed by RDKit

logP

5.18

Computed by ALOGPS

logS

-4.63

Computed by ALOGPS

Heavy Atom Count

35

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

8

Computed by RDKit

Topological Polar Surface Area

88.61 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.