2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methyl-N-[3-(prop-2-enoylamino)phenyl]propanamide

CovInDB Inhibitor

CI004342

Name

2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methyl-N-[3-(prop-2-enoylamino)phenyl]propanamide

Molecular Formula

C₂₉H₃₅N₇O₃

Molecular Weight

529.28 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2-methyl-N-[3-(prop-2-enoylamino)phenyl]propanamide

InChI

InChI=1S/C29H35N7O3/c1-6-26(37)31-20-8-7-9-21(18-20)32-27(38)29(2,3)25-12-13-30-28(34-25)33-23-11-10-22(19-24(23)39-5)36-16-14-35(4)15-17-36/h6-13,18-19H,1,14-17H2,2-5H3,(H,31,37)(H,32,38)(H,30,33,34)

InChI Key

QDPDFAMDCIUMLZ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(NC(=O)C(C)(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

529.28 g/mol

Computed by RDKit

logP

3.87

Computed by ALOGPS

logS

-4.46

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

111.72 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.