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Home> Hot Product Listed A   > AKOS004990944
1210608-87-9 structure

AKOS004990944

Iupac Name:N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[1,1,2,2-tetradeuterio-2-(trideuteriomethylsulfonyl)ethyl]amino]methyl]furan-2-yl]quinazolin-4-amine
CAS No.:1210608-87-9
Molecular Weight:589.094
Molecular Formula:C22H27FN4O4S (isomer)
Names and Identifiers
Synonyms

2-(2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4h)-yl)-n-(o-tolyl)acetamide 2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4h)-yl]-n-(2-methylphenyl)acetamide 2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-n-(2-methylphenyl)acetamide BG01377103 F3411-3591 HTS014028 MCULE-6027473728 MOLPORT-010-720-899 STL095112 ZINC64591294

Inchi
InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)/i1+1D3,11D2,12D2
InChkey
BCFGMOOMADDAQU-FFSONIBRSA-N
Canonical Smiles
CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
Computational chemical data
  • Molecular Weight:589.094g/mol
  • Molecular Formula:C22H27FN4O4S
  • Compound Is Canonicalized:True
  • Exact Mass:588.182
  • Monoisotopic Mass:588.182
  • Complexity:898
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:115A^2
  • Heavy Atom Count:40
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:8
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7uQBEAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAACx/AAAHwYQAAAADA7l3i639vbIFEqo A6ZzZHDCiCk1J/AJ2KG+b9iOLvPF//uHPSjs0BPY6ae42fOeCEACAAICCAAQgAQABAQQAAAAAAAA AA==
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