4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione

C23H20FN5O2 — CID 11475577

IUPAC4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCCCn1c(=O)c2c(nc3[nH]c(-c4ccc(F)cc4)cn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H20FN5O2/c1-2-12-27-21(30)19-20(29(23(27)31)13-15-6-4-3-5-7-15)26-22-25-18(14-28(19)22)16-8-10-17(24)11-9-16/h3-11,14H,2,12-13H2,1H3,(H,25,26)
InChIKeyLYKKTUMLNOYVLB-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.40
Rot. Bonds5

About 4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione

4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione (PubChem CID 11475577) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
PubChem CID11475577
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCCCn1c(=O)c2c(nc3[nH]c(-c4ccc(F)cc4)cn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H20FN5O2/c1-2-12-27-21(30)19-20(29(23(27)31)13-15-6-4-3-5-7-15)26-22-25-18(14-28(19)22)16-8-10-17(24)11-9-16/h3-11,14H,2,12-13H2,1H3,(H,25,26)
InChIKeyLYKKTUMLNOYVLB-UHFFFAOYSA-N
XLogP3.40
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione (CID 11475577) is 4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione is CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(F)cc4)cn32)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
The InChIKey is LYKKTUMLNOYVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-2-12-27-21(30)19-20(29(23(27)31)13-15-6-4-3-5-7-15)26-22-25-18(14-28(19)22)16-8-10-17(24)11-9-16/h3-11,14H,2,12-13H2,1H3,(H,25,26).
What are the key properties of 4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione?
4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione has a molecular weight of 417.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-(4-fluorophenyl)-2-propyl-6H-purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 11475577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).