Istradefylline Impurity 2

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Basic information

CAS: 861387-30-6
Standard SMILES: CCn1c(=O)c2c(nc(C=Cc3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-UHFFFAOYSA-N
Molecular formula: C20H24N4O4
Average molar mass: 384.4 g/mol
Monoisotopic mass: 384.17975526

Names & identifiers

Preferred name: Istradefylline Impurity 2
IUPAC: 8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

Names & synonyms

Istradefylline Impurity 2861387-30-6NCGC00253737-01SCHEMBL6332631,3-diethyl-8-(3,4-dimethoxystyryl)-7-methylxanthineCHEMBL3188058SCHEMBL30358491DTXSID20861418HMS3656B10s2790SB18985NCGC00253737-03

Show more names

8-[2-(3,4-dimethoxyphenyl)vinyl]-1,3-diethyl-7-methyl-purine-2,6-dione1H-Purine-2,6-dione, 8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-8-[2-(3,4-Dimethoxyphenyl)ethen-1-yl]-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione

Database identifiers

CAS: 861387-30-6
PubChem CID: 198792
DTXSID: DTXSID20861418
ChEMBL: CHEMBL3188058

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 76.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 28
Formal charge: 0
Complexity: 613

Experimental & physicochemical properties

LogP2.98

Related reactions

1 records

New reaction record

HRID 2132736As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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