3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide

CovInDB Inhibitor

CI004851

Name

3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide

Molecular Formula

C₂₉H₂₉N₇O₂

Molecular Weight

507.24 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide

InChI

InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+

InChI Key

GJFCSAPFHAXMSF-UXBLZVDNSA-N

Canonical SMILES

Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

507.24 g/mol

Computed by RDKit

logP

3.47

Computed by ALOGPS

logS

-5

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

112.14 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.