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

CovInDB Inhibitor

CI002967

Name

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

Molecular Formula

C₂₆H₂₇ClN₆O₄

Molecular Weight

522.18 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H27ClN6O4/c1-4-23(34)29-18-6-5-7-19(15-18)37-24-20(27)16-28-26(31-24)30-21-9-8-17(14-22(21)36-3)25(35)33-12-10-32(2)11-13-33/h4-9,14-16H,1,10-13H2,2-3H3,(H,29,34)(H,28,30,31)

InChI Key

BPEFCDBVGABAOI-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3OC)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

522.18 g/mol

Computed by RDKit

logP

3.86

Computed by ALOGPS

logS

-4.17

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

108.92 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.