8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one

C23H19FN4O2 — CID 46913076

IUPAC8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one
SMILESCCCn1cnc2nc(-c3ccc(OCC#Cc4ccc(F)cc4)cc3)[nH]c2c1=O
InChIInChI=1S/C23H19FN4O2/c1-2-13-28-15-25-22-20(23(28)29)26-21(27-22)17-7-11-19(12-8-17)30-14-3-4-16-5-9-18(24)10-6-16/h5-12,15H,2,13-14H2,1H3,(H,26,27)
InChIKeyLQKMNSAAUQTJEX-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.77
Rot. Bonds5

About 8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one

8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one (PubChem CID 46913076) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is 8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one.

Molecular Properties

Compound Name8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one
PubChem CID46913076
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Name8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one
SMILESCCCn1cnc2nc(-c3ccc(OCC#Cc4ccc(F)cc4)cc3)[nH]c2c1=O
InChIInChI=1S/C23H19FN4O2/c1-2-13-28-15-25-22-20(23(28)29)26-21(27-22)17-7-11-19(12-8-17)30-14-3-4-16-5-9-18(24)10-6-16/h5-12,15H,2,13-14H2,1H3,(H,26,27)
InChIKeyLQKMNSAAUQTJEX-UHFFFAOYSA-N
XLogP3.77
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one?
The IUPAC name of 8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one (CID 46913076) is 8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one.
What is the SMILES notation for 8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one?
The canonical SMILES for 8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one is CCCn1cnc2nc(-c3ccc(OCC#Cc4ccc(F)cc4)cc3)[nH]c2c1=O.
What is the InChIKey of 8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one?
The InChIKey is LQKMNSAAUQTJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2/c1-2-13-28-15-25-22-20(23(28)29)26-21(27-22)17-7-11-19(12-8-17)30-14-3-4-16-5-9-18(24)10-6-16/h5-12,15H,2,13-14H2,1H3,(H,26,27).
What are the key properties of 8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one?
8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one has a molecular weight of 402.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-(4-fluorophenyl)prop-2-ynoxy]phenyl]-1-propyl-7H-purin-6-one is sourced from PubChem (CID 46913076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).