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

CovInDB Inhibitor

CI004564

Name

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

Molecular Formula

C₃₅H₃₃N₇O₂

Molecular Weight

583.27 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C35H33N7O2/c1-42(2)21-7-12-34(43)40-29-19-15-27(16-20-29)35(44)41-31-11-6-10-30(22-31)39-33-23-32(36-24-37-33)38-28-17-13-26(14-18-28)25-8-4-3-5-9-25/h3-20,22-24H,21H2,1-2H3,(H,40,43)(H,41,44)(H2,36,37,38,39)/b12-7+

InChI Key

YYHURGHJHGISNF-KPKJPENVSA-N

Canonical SMILES

CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(Nc4ccc(-c5ccccc5)cc4)ncn3)c2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

583.27 g/mol

Computed by RDKit

logP

4.99

Computed by ALOGPS

logS

-5.24

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

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No similar natural compounds found for this inhibitor.