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

CovInDB Inhibitor

CI004566

Name

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

Molecular Formula

C₃₅H₃₃N₇O₂

Molecular Weight

583.27 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C35H33N7O2/c1-42(2)20-8-15-34(43)40-28-18-16-26(17-19-28)35(44)41-31-14-7-13-30(22-31)39-33-23-32(36-24-37-33)38-29-12-6-11-27(21-29)25-9-4-3-5-10-25/h3-19,21-24H,20H2,1-2H3,(H,40,43)(H,41,44)(H2,36,37,38,39)/b15-8+

InChI Key

LNAREMFAESIWFA-OVCLIPMQSA-N

Canonical SMILES

CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(Nc4cccc(-c5ccccc5)c4)ncn3)c2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

583.27 g/mol

Computed by RDKit

logP

4.98

Computed by ALOGPS

logS

-5.25

Computed by ALOGPS

Heavy Atom Count

44

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

111.28 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.