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

CovInDB Inhibitor

CI003344

Name

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

Molecular Formula

C₂₅H₂₃N₇O₂

Molecular Weight

453.19 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C25H23N7O2/c1-2-22(33)28-18-6-5-7-20(14-18)32-23(34)16-26-21-15-27-25(30-24(21)32)29-17-8-10-19(11-9-17)31-12-3-4-13-31/h2,5-11,14-16H,1,3-4,12-13H2,(H,28,33)(H,27,29,30)

InChI Key

HKNZEEWNPHTWIR-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCCC5)cc4)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

453.19 g/mol

Computed by RDKit

logP

3.43

Computed by ALOGPS

logS

-4.12

Computed by ALOGPS

Heavy Atom Count

34

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.