6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione

C23H20FN5O2 — CID 7585735

IUPAC6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(Cn2c(=O)c3c(nc4n(-c5ccccc5F)c(C)cn34)n(C)c2=O)cc1
InChIInChI=1S/C23H20FN5O2/c1-14-8-10-16(11-9-14)13-28-21(30)19-20(26(3)23(28)31)25-22-27(19)12-15(2)29(22)18-7-5-4-6-17(18)24/h4-12H,13H2,1-3H3
InChIKeyIFQNQSLDTWLPQA-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.94
Rot. Bonds3

About 6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione

6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 7585735) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID7585735
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(Cn2c(=O)c3c(nc4n(-c5ccccc5F)c(C)cn34)n(C)c2=O)cc1
InChIInChI=1S/C23H20FN5O2/c1-14-8-10-16(11-9-14)13-28-21(30)19-20(26(3)23(28)31)25-22-27(19)12-15(2)29(22)18-7-5-4-6-17(18)24/h4-12H,13H2,1-3H3
InChIKeyIFQNQSLDTWLPQA-UHFFFAOYSA-N
XLogP2.94
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

2-[(4-fluorophenyl)methyl]-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4890214
6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6463028
6-ethyl-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16810087
6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 6462558
4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 16626073
2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 7520567
6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione
CID 7214024
2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610251
2-ethyl-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16797995
2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4870493
ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16623622
6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615246

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (CID 7585735) is 6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is Cc1ccc(Cn2c(=O)c3c(nc4n(-c5ccccc5F)c(C)cn34)n(C)c2=O)cc1.
What is the InChIKey of 6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is IFQNQSLDTWLPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-14-8-10-16(11-9-14)13-28-21(30)19-20(26(3)23(28)31)25-22-27(19)12-15(2)29(22)18-7-5-4-6-17(18)24/h4-12H,13H2,1-3H3.
What are the key properties of 6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 417.44 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 7585735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).