methyl-[2-(4-morpholinoanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]-oxido-sulfonium

Inhibitor information

CovInDB Inhibitor
CI003639
Name
methyl-[2-(4-morpholinoanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]-oxido-sulfonium
Molecular Formula
C24H26N6O3S
Molecular Weight
478.18 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
methyl-[2-(4-morpholinoanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]-oxido-sulfonium
InChI
InChI=1S/C24H26N6O3S/c1-3-22(31)26-18-5-4-6-19(15-18)27-23-21(34(2)32)16-25-24(29-23)28-17-7-9-20(10-8-17)30-11-13-33-14-12-30/h3-10,15-16H,1,11-14H2,2H3,(H,26,31)(H2,25,27,28,29)
InChI Key
IKRQDDFBJRLOEH-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2[S+](C)[O-])c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

478.18 g/mol

Computed by RDKit

logP

3.32

Computed by ALOGPS

logS

-3.83

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

114.47 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.