Benzyl 4-[2-(prop-2-enoylamino)pyrimidin-5-yl]sulfonylpiperazine-1-carboxylate

CovInDB Inhibitor

CI001178

Name

Benzyl 4-[2-(prop-2-enoylamino)pyrimidin-5-yl]sulfonylpiperazine-1-carboxylate

Molecular Formula

C₁₉H₂₁N₅O₅S

Molecular Weight

431.5 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

benzyl4-[2-(prop-2-enoylamino)pyrimidin-5-yl]sulfonylpiperazine-1-carboxylate

InChI

InChI=1S/C19H21N5O5S/c1-2-17(25)22-18-20-12-16(13-21-18)30(27,28)24-10-8-23(9-11-24)19(26)29-14-15-6-4-3-5-7-15/h2-7,12-13H,1,8-11,14H2,(H,20,21,22,25)

InChI Key

ONNVHVICSXSMQR-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ncc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cn1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

431.5 g/mol

Computed by RDKit

logP

0.66

Computed by ALOGPS

logS

-3.35

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

121.8 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.