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

CovInDB Inhibitor

CI003641

Name

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

Molecular Formula

C₂₇H₂₅N₇O₄S

Molecular Weight

543.17 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H25N7O4S/c1-4-24(35)31-18-6-5-7-19(14-18)32-25-23(39(3)37)16-30-27(34-25)33-17-8-10-20(11-9-17)38-21-12-13-29-22(15-21)26(36)28-2/h4-16H,1H2,2-3H3,(H,28,36)(H,31,35)(H2,30,32,33,34)

InChI Key

OUESTQAJROIPEZ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2[S+](C)[O-])c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

543.17 g/mol

Computed by RDKit

logP

3.73

Computed by ALOGPS

logS

-4.53

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

153.22 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.