4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methyl-4-piperidyl)benzamide

CovInDB Inhibitor

CI002970

Name

4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methyl-4-piperidyl)benzamide

Molecular Formula

C₂₇H₂₉ClN₆O₄

Molecular Weight

536.19 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methyl-4-piperidyl)benzamide

InChI

InChI=1S/C27H29ClN6O4/c1-4-24(35)30-19-6-5-7-20(15-19)38-26-21(28)16-29-27(33-26)32-22-9-8-17(14-23(22)37-3)25(36)31-18-10-12-34(2)13-11-18/h4-9,14-16,18H,1,10-13H2,2-3H3,(H,30,35)(H,31,36)(H,29,32,33)

InChI Key

QPLITSLZRKUXIV-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

536.19 g/mol

Computed by RDKit

logP

4.14

Computed by ALOGPS

logS

-4.64

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

117.71 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.