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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Related Compounds

Mrs-1754
CID 6603931
Xanthine amine congener
CID 5697
2-(2-Propoxyphenyl)-6-purinone
CID 135529458
8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
CID 126079
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
8-(4-Methoxy-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 10085373
8-[4-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66899873
Xanthine, 8-[4-(ethoxycarbonyl)methoxyphenyl]-1,3-dipropyl-
CID 634414
N-(2-Dimethylamino-ethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-N-methyl-acetamide
CID 44298496
(2S)-2,6-diamino-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]hexanamide
CID 44308256
8-Cyclohexylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336847

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).