4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide

CovInDB Inhibitor

CI004565

Name

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide

Molecular Formula

C₃₀H₃₁N₇O₂

Molecular Weight

521.25 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide

InChI

InChI=1S/C30H31N7O2/c1-21-9-13-23(14-10-21)33-27-19-28(32-20-31-27)34-25-6-4-7-26(18-25)36-30(39)22-11-15-24(16-12-22)35-29(38)8-5-17-37(2)3/h4-16,18-20H,17H2,1-3H3,(H,35,38)(H,36,39)(H2,31,32,33,34)/b8-5+

InChI Key

DKLNCUOAEWFPFL-VMPITWQZSA-N

Canonical SMILES

Cc1ccc(Nc2cc(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)ncn2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

521.25 g/mol

Computed by RDKit

logP

4.02

Computed by ALOGPS

logS

-4.91

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

111.28 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.