6-Amino-7-(4-phenoxyphenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one

CovInDB Inhibitor

CI001521

Name

6-Amino-7-(4-phenoxyphenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one

Molecular Formula

C₂₅H₂₄N₆O₃

Molecular Weight

456.5 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-prop-2-enoyl-3-piperidyl]purin-8-one

InChI

InChI=1S/C25H24N6O3/c1-2-21(32)29-14-6-7-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1

InChI Key

KSUDUUBCXJUFRL-GOSISDBHSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

456.5 g/mol

Computed by RDKit

logP

2.32

Computed by ALOGPS

logS

-3.37

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

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

108.27 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.