N-(2,6-dichloro-3,5-dimethoxy-phenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

CovInDB Inhibitor

CI004539

Name

N-(2,6-dichloro-3,5-dimethoxy-phenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

Molecular Formula

C₃₃H₃₄Cl₂N₈O₄

Molecular Weight

676.21 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-(2,6-dichloro-3,5-dimethoxy-phenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

InChI

InChI=1S/C33H34Cl2N8O4/c1-5-27(44)38-23-8-6-7-9-24(23)39-31-22(32(45)40-30-28(34)25(46-3)18-26(47-4)29(30)35)19-36-33(41-31)37-20-10-12-21(13-11-20)43-16-14-42(2)15-17-43/h5-13,18-19H,1,14-17H2,2-4H3,(H,38,44)(H,40,45)(H2,36,37,39,41)

InChI Key

GNBZPZWVOWGGOE-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(Cl)c(OC)cc(OC)c1Cl

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

676.21 g/mol

Computed by RDKit

logP

5.42

Computed by ALOGPS

logS

-4.98

Computed by ALOGPS

Heavy Atom Count

47

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

132.98 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.