N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide

CovInDB Inhibitor

CI004519

Name

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide

Molecular Formula

C₃₁H₂₈ClN₇O₂

Molecular Weight

565.2 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide

InChI

InChI=1S/C31H28ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-15,17-19,33H,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6-

InChI Key

OBJNFLYHUXWUPF-WDZFZDKYSA-N

Canonical SMILES

CN(C)C/C=C\C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

565.2 g/mol

Computed by RDKit

logP

5.17

Computed by ALOGPS

logS

-5.51

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.