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

CovInDB Inhibitor

CI001177

Name

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

Molecular Formula

C₁₆H₂₃N₅O₅S

Molecular Weight

397.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

tert-butyl4-[2-(prop-2-enoylamino)pyrimidin-5-yl]sulfonylpiperazine-1-carboxylate

InChI

InChI=1S/C16H23N5O5S/c1-5-13(22)19-14-17-10-12(11-18-14)27(24,25)21-8-6-20(7-9-21)15(23)26-16(2,3)4/h5,10-11H,1,6-9H2,2-4H3,(H,17,18,19,22)

InChI Key

YQDLWSGPLFKABR-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

397.5 g/mol

Computed by RDKit

logP

0.34

Computed by ALOGPS

logS

-2.94

Computed by ALOGPS

Heavy Atom Count

27

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

121.8 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.