N-[3-[7-oxo-2-[4-(1-piperidyl)anilino]pteridin-8-yl]phenyl]prop-2-enamide

CovInDB Inhibitor

CI003343

Name

N-[3-[7-oxo-2-[4-(1-piperidyl)anilino]pteridin-8-yl]phenyl]prop-2-enamide

Molecular Formula

C₂₆H₂₅N₇O₂

Molecular Weight

467.21 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[3-[7-oxo-2-[4-(1-piperidyl)anilino]pteridin-8-yl]phenyl]prop-2-enamide

InChI

InChI=1S/C26H25N7O2/c1-2-23(34)29-19-7-6-8-21(15-19)33-24(35)17-27-22-16-28-26(31-25(22)33)30-18-9-11-20(12-10-18)32-13-4-3-5-14-32/h2,6-12,15-17H,1,3-5,13-14H2,(H,29,34)(H,28,30,31)

InChI Key

VJFSMDWEMFOWDK-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCCCC5)cc4)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

467.21 g/mol

Computed by RDKit

logP

3.93

Computed by ALOGPS

logS

-4.26

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

105.04 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.