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Home> Hot Product Listed M   > MOLPORT-006-708-913
1207012-88-1 structure

MOLPORT-006-708-913

Iupac Name:N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide
CAS No.:1207012-88-1
Molecular Weight:448.476
Molecular Formula:C11H17NO3 (isomer)
Names and Identifiers
Synonyms

4-amino-7,8-difluoroquinoline 7,8-difluoroquinolin-4-amine AK407683 AKOS011471532 CTK8E4807 DB-061454 DTXSID80670922 FT-0757684 HE247918 mfcd12674976 RT-016868 ZINC36075573

Inchi
InChI=1S/C22H17FN6O2S/c23-16-6-2-1-5-14(16)12-28-13-25-19-15(22(28)31)11-26-29(19)10-9-24-20(30)21-27-17-7-3-4-8-18(17)32-21/h1-8,11,13H,9-10,12H2,(H,24,30)
InChkey
AMDGMPDMNUXIOD-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C(=C1)CN2C=NC3=C(C2=O)C=NN3CCNC(=O)C4=NC5=CC=CC=C5S4)F
Computational chemical data
  • Molecular Weight:448.476g/mol
  • Molecular Formula:C11H17NO3
  • Compound Is Canonicalized:True
  • Exact Mass:448.112
  • Monoisotopic Mass:448.112
  • Complexity:741
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:121A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7sQBAAAAAAAAAAAAAAAAAAWLAAAAwYIAAAAAAAFgB/AAAHwQYAAAADAjB3gw98bPIEAiu Azd3dACT9KNnijhd2L24ZNiIYKrg2fGUpIhgngLoyMcQgAAOAAAAAAAAAQAAAAAAAAACAAAAAAAA AA==
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