N-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

CovInDB Inhibitor

CI002966

Name

N-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

Molecular Formula

C₂₅H₂₅ClN₆O₃

Molecular Weight

492.17 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[5-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

InChI

InChI=1S/C25H25ClN6O3/c1-3-22(33)28-19-5-4-6-20(15-19)35-23-21(26)16-27-25(30-23)29-18-9-7-17(8-10-18)24(34)32-13-11-31(2)12-14-32/h3-10,15-16H,1,11-14H2,2H3,(H,28,33)(H,27,29,30)

InChI Key

YXYLIPRUJOBPES-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

492.17 g/mol

Computed by RDKit

logP

3.97

Computed by ALOGPS

logS

-4.12

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

7

Computed by RDKit

Topological Polar Surface Area

99.69 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.