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

CovInDB Inhibitor

CI003349

Name

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

Molecular Formula

C₂₇H₂₈N₈O₃

Molecular Weight

512.23 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H28N8O3/c1-4-24(36)30-18-6-5-7-20(14-18)35-25(37)17-28-22-16-29-27(32-26(22)35)31-21-9-8-19(15-23(21)38-3)34-12-10-33(2)11-13-34/h4-9,14-17H,1,10-13H2,2-3H3,(H,30,36)(H,29,31,32)

InChI Key

YJAJTLZIWHYGPF-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

512.23 g/mol

Computed by RDKit

logP

2.9

Computed by ALOGPS

logS

-4.15

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

117.51 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.