1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one

C22H24FIN6O — CID 51347050

About 1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one

1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one (PubChem CID 51347050) has the molecular formula C22H24FIN6O and a molecular weight of 534.38 g/mol. Its IUPAC name is 1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one.

Molecular Properties

• Compound Name: 1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one
• PubChem CID: 51347050
• Molecular Formula: C22H24FIN6O
• Molecular Weight: 534.38 g/mol
• Exact Mass: 534.10
• IUPAC Name: 1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one
• SMILES: Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)CCC3)n2CCCN1CCC(=O)C1
• InChI: InChI=1S/C22H24FIN6O/c23-22-27-20(25)19-21(28-22)30(7-2-6-29-8-5-16(31)12-29)18(26-19)11-15-9-13-3-1-4-14(13)10-17(15)24/h9-10H,1-8,11-12H2,(H2,25,27,28)
• InChIKey: IUYWRBYQQZVXSS-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.38
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one?

The IUPAC name of 1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one (CID 51347050) is 1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one.

What is the SMILES notation for 1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one?

The canonical SMILES for 1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one is Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)CCC3)n2CCCN1CCC(=O)C1.

What is the InChIKey of 1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one?

The InChIKey is IUYWRBYQQZVXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FIN6O/c23-22-27-20(25)19-21(28-22)30(7-2-6-29-8-5-16(31)12-29)18(26-19)11-15-9-13-3-1-4-14(13)10-17(15)24/h9-10H,1-8,11-12H2,(H2,25,27,28).

What are the key properties of 1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one?

1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one has a molecular weight of 534.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]propyl]pyrrolidin-3-one is sourced from PubChem (CID 51347050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).