(E)-N-[3-[5-Chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylprop-2-enamide

CovInDB Inhibitor

CI001748

Name

(E)-N-[3-[5-Chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylprop-2-enamide

Molecular Formula

C₂₈H₃₁ClN₆O₃

Molecular Weight

535 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-cyclopropyl-prop-2-enamide

InChI

InChI=1S/C28H31ClN6O3/c1-34-12-14-35(15-13-34)21-9-10-24(25(17-21)37-2)32-28-30-18-23(29)27(33-28)38-22-5-3-4-20(16-22)31-26(36)11-8-19-6-7-19/h3-5,8-11,16-19H,6-7,12-15H2,1-2H3,(H,31,36)(H,30,32,33)/b11-8+

InChI Key

NABVLMHESOKZLJ-DHZHZOJOSA-N

Canonical SMILES

COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C=C/C3CC3)c2)n1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

535 g/mol

Computed by RDKit

logP

5.29

Computed by ALOGPS

logS

-4.36

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

91.85 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.