4-[[(2-Chloroacetyl)amino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

CovInDB Inhibitor

CI001093

Name

4-[[(2-Chloroacetyl)amino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

Molecular Formula

C₂₆H₂₃ClN₆O₂

Molecular Weight

487 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

4-[[(2-chloroacetyl)amino]methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide

InChI

InChI=1S/C26H23ClN6O2/c1-17-4-9-21(31-25(35)19-7-5-18(6-8-19)15-30-24(34)14-27)13-23(17)33-26-29-12-10-22(32-26)20-3-2-11-28-16-20/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,29,32,33)

InChI Key

ODFUOQFYDRWFBE-UHFFFAOYSA-N

Canonical SMILES

Cc1ccc(NC(=O)c2ccc(CNC(=O)CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

487 g/mol

Computed by RDKit

logP

3.67

Computed by ALOGPS

logS

-5.29

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

108.9 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.