chempirical

Istradefylline

C20H24N4O4CAS 155270-99-8384.44 g/mol

Open in Covalent MOL file
NONOONNO
AlkeneEther

Properties

Molecular formula
C20H24N4O4
Molar mass
384.44 g/mol
Exact mass
384.1798 Da
Melting point
191 °C
logP
2.12Crippen estimate
Polar surface area
80.3 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
6
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
155270-99-8
SMILES
CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey
IQVRBWUUXZMOPW-PKNBQFBNSA-N
InChI
InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 1H-Purine-2,6-dione, 8-[(1E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-
  • 1H-Purine-2,6-dione, 8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)-
  • 8-[(1E)-2-(3,4-Dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-1H-purine-2,6-dione
  • KW 6002
  • Nourianz
  • Nouriast

Work with Istradefylline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl isoeugenol93-16-336 % similar 3,4-Dimethoxycinnamic acid14737-89-436 % similar 3′,4′-Dimethoxycinnamic acid2316-26-936 % similar 3,4-Dimethoxy-B-nitrostyrene4230-93-736 % similar 2-Methoxy-1,7,9-trimethylpurine-6,8-dione51168-26-434 % similar Veratraldehyde120-14-934 % similar Dimethylcurcumin52328-98-033 % similar Acetylisoeugenol93-29-833 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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