N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanecarboxamide

C21H22FIN6O — CID 90072670

About N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanecarboxamide

N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanecarboxamide (PubChem CID 90072670) has the molecular formula C21H22FIN6O and a molecular weight of 520.35 g/mol. Its IUPAC name is N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanecarboxamide
• PubChem CID: 90072670
• Molecular Formula: C21H22FIN6O
• Molecular Weight: 520.35 g/mol
• Exact Mass: 520.09
• IUPAC Name: N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanecarboxamide
• SMILES: Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)CCC3)n2CCNC(=O)C1CC1
• InChI: InChI=1S/C21H22FIN6O/c22-21-27-18(24)17-19(28-21)29(7-6-25-20(30)11-4-5-11)16(26-17)10-14-8-12-2-1-3-13(12)9-15(14)23/h8-9,11H,1-7,10H2,(H,25,30)(H2,24,27,28)
• InChIKey: JNCAOOADSYDOQI-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.35
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanecarboxamide (CID 90072670) is N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanecarboxamide is Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)CCC3)n2CCNC(=O)C1CC1.

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

The InChIKey is JNCAOOADSYDOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FIN6O/c22-21-27-18(24)17-19(28-21)29(7-6-25-20(30)11-4-5-11)16(26-17)10-14-8-12-2-1-3-13(12)9-15(14)23/h8-9,11H,1-7,10H2,(H,25,30)(H2,24,27,28).

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

N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 520.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 90072670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).