N-[3-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide

CovInDB Inhibitor

CI003136

Name

N-[3-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide

Molecular Formula

C₂₅H₂₀ClN₅O₂

Molecular Weight

457.13 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide

InChI

InChI=1S/C25H20ClN5O2/c1-2-24(32)30-18-8-5-6-17(12-18)21-14-27-16-29-25(21)31-19-9-10-23(22(26)13-19)33-15-20-7-3-4-11-28-20/h2-14,16H,1,15H2,(H,30,32)(H,27,29,31)

InChI Key

YTDGAUZFNHXIMR-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

457.13 g/mol

Computed by RDKit

logP

4.42

Computed by ALOGPS

logS

-5.34

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

89.03 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.