1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione

C17H15FN6O2 — CID 175447773

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione
SMILESO=C1CC(Nc2ncnc3nc[nH]c23)C(=O)N1CCc1ccc(F)cc1
InChIInChI=1S/C17H15FN6O2/c18-11-3-1-10(2-4-11)5-6-24-13(25)7-12(17(24)26)23-16-14-15(20-8-19-14)21-9-22-16/h1-4,8-9,12H,5-7H2,(H2,19,20,21,22,23)
InChIKeyNEWHESLKHYXNTE-UHFFFAOYSA-N
MW354.35 g/mol
LogP1.27
Rot. Bonds5

About 1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione

1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione (PubChem CID 175447773) has the molecular formula C17H15FN6O2 and a molecular weight of 354.35 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione
PubChem CID175447773
Molecular FormulaC17H15FN6O2
Molecular Weight354.35 g/mol
Exact Mass354.12
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione
SMILESO=C1CC(Nc2ncnc3nc[nH]c23)C(=O)N1CCc1ccc(F)cc1
InChIInChI=1S/C17H15FN6O2/c18-11-3-1-10(2-4-11)5-6-24-13(25)7-12(17(24)26)23-16-14-15(20-8-19-14)21-9-22-16/h1-4,8-9,12H,5-7H2,(H2,19,20,21,22,23)
InChIKeyNEWHESLKHYXNTE-UHFFFAOYSA-N
XLogP1.27
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione (CID 175447773) is 1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione is O=C1CC(Nc2ncnc3nc[nH]c23)C(=O)N1CCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione?
The InChIKey is NEWHESLKHYXNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O2/c18-11-3-1-10(2-4-11)5-6-24-13(25)7-12(17(24)26)23-16-14-15(20-8-19-14)21-9-22-16/h1-4,8-9,12H,5-7H2,(H2,19,20,21,22,23).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione?
1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione has a molecular weight of 354.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-(7H-purin-6-ylamino)pyrrolidine-2,5-dione is sourced from PubChem (CID 175447773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).