4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

CovInDB Inhibitor

CI004568

Name

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

Molecular Formula

C₃₂H₃₁N₇O₂

Molecular Weight

545.25 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

InChI

InChI=1S/C32H31N7O2/c1-21-7-4-10-28-30(21)26(20-34-28)27-16-17-33-32(38-27)37-25-9-5-8-24(19-25)36-31(41)22-12-14-23(15-13-22)35-29(40)11-6-18-39(2)3/h4-17,19-20,34H,18H2,1-3H3,(H,35,40)(H,36,41)(H,33,37,38)/b11-6+

InChI Key

SEEVXFIEBQXBPA-IZZDOVSWSA-N

Canonical SMILES

Cc1cccc2[nH]cc(-c3ccnc(Nc4cccc(NC(=O)c5ccc(NC(=O)/C=C/CN(C)C)cc5)c4)n3)c12

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

545.25 g/mol

Computed by RDKit

logP

4.81

Computed by ALOGPS

logS

-5.47

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

115.04 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.