2-Chloro-N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]acetamide

CovInDB Inhibitor

CI001932

Name

2-Chloro-N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]acetamide

Molecular Formula

C₂₃H₂₄Cl₂N₆O₂

Molecular Weight

487.4 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

2-chloro-N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]acetamide

InChI

InChI=1S/C23H24Cl2N6O2/c1-30-10-12-31(13-11-30)17-8-6-16(7-9-17)27-23-26-15-18(25)22(29-23)33-20-5-3-2-4-19(20)28-21(32)14-24/h2-9,15H,10-14H2,1H3,(H,28,32)(H,26,27,29)

InChI Key

NQUKOQARFOAHTI-UHFFFAOYSA-N

Canonical SMILES

CN1CCN(c2ccc(Nc3ncc(Cl)c(Oc4ccccc4NC(=O)CCl)n3)cc2)CC1

Cocrystal structures

5E7R

Molecular Weight

487.4 g/mol

Computed by RDKit

logP

4.46

Computed by ALOGPS

logS

-4.16

Computed by ALOGPS

Heavy Atom Count

33

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

82.62 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.