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

CovInDB Inhibitor

CI002969

Name

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

Molecular Formula

C₂₆H₂₇ClN₆O₃

Molecular Weight

506.18 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]-N-(1-methyl-4-piperidyl)benzamide

InChI

InChI=1S/C26H27ClN6O3/c1-3-23(34)29-20-5-4-6-21(15-20)36-25-22(27)16-28-26(32-25)31-18-9-7-17(8-10-18)24(35)30-19-11-13-33(2)14-12-19/h3-10,15-16,19H,1,11-14H2,2H3,(H,29,34)(H,30,35)(H,28,31,32)

InChI Key

PBASYWQZSPYOHZ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

506.18 g/mol

Computed by RDKit

logP

4.24

Computed by ALOGPS

logS

-4.81

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

108.48 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.