1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione

C24H19FN4O2 — CID 46061102

IUPAC1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(F)cc2)n(-c2cccc3ccccc23)c1=O
InChIInChI=1S/C24H19FN4O2/c1-2-28-23(30)21-22(26-15-27(21)14-16-10-12-18(25)13-11-16)29(24(28)31)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,15H,2,14H2,1H3
InChIKeyILVTWPZDHUCGBO-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.71
Rot. Bonds4

About 1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione

1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione (PubChem CID 46061102) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione
PubChem CID46061102
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Name1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(F)cc2)n(-c2cccc3ccccc23)c1=O
InChIInChI=1S/C24H19FN4O2/c1-2-28-23(30)21-22(26-15-27(21)14-16-10-12-18(25)13-11-16)29(24(28)31)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,15H,2,14H2,1H3
InChIKeyILVTWPZDHUCGBO-UHFFFAOYSA-N
XLogP3.71
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione?
The IUPAC name of 1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione (CID 46061102) is 1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione.
What is the SMILES notation for 1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione?
The canonical SMILES for 1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2ccc(F)cc2)n(-c2cccc3ccccc23)c1=O.
What is the InChIKey of 1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione?
The InChIKey is ILVTWPZDHUCGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2/c1-2-28-23(30)21-22(26-15-27(21)14-16-10-12-18(25)13-11-16)29(24(28)31)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,15H,2,14H2,1H3.
What are the key properties of 1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione?
1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione has a molecular weight of 414.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione is sourced from PubChem (CID 46061102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).