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

CovInDB Inhibitor

CI003341

Name

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

Molecular Formula

C₂₆H₂₆N₈O₂

Molecular Weight

482.22 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H26N8O2/c1-3-23(35)29-18-6-10-21(11-7-18)34-24(36)17-27-22-16-28-26(31-25(22)34)30-19-4-8-20(9-5-19)33-14-12-32(2)13-15-33/h3-11,16-17H,1,12-15H2,2H3,(H,29,35)(H,28,30,31)

InChI Key

DRGNKFXIAXKCCX-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

482.22 g/mol

Computed by RDKit

logP

3.02

Computed by ALOGPS

logS

-3.96

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

108.28 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.