N-[2-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropanamide

C21H22FIN6O2 — CID 70855496

About N-[2-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropanamide

N-[2-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropanamide (PubChem CID 70855496) has the molecular formula C21H22FIN6O2 and a molecular weight of 536.35 g/mol. Its IUPAC name is N-[2-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropanamide
• PubChem CID: 70855496
• Molecular Formula: C21H22FIN6O2
• Molecular Weight: 536.35 g/mol
• Exact Mass: 536.08
• IUPAC Name: N-[2-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCCn1c(Cc2cc3c(cc2I)CCC3=O)nc2c(N)nc(F)nc21
• InChI: InChI=1S/C21H22FIN6O2/c1-10(2)20(31)25-5-6-29-16(26-17-18(24)27-21(22)28-19(17)29)9-12-7-13-11(8-14(12)23)3-4-15(13)30/h7-8,10H,3-6,9H2,1-2H3,(H,25,31)(H2,24,27,28)
• InChIKey: XJJKJIYUGFXXNP-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.35
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
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 N-[2-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropanamide?

The IUPAC name of N-[2-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropanamide (CID 70855496) is N-[2-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropanamide.

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

The canonical SMILES for N-[2-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCn1c(Cc2cc3c(cc2I)CCC3=O)nc2c(N)nc(F)nc21.

What is the InChIKey of N-[2-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropanamide?

The InChIKey is XJJKJIYUGFXXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FIN6O2/c1-10(2)20(31)25-5-6-29-16(26-17-18(24)27-21(22)28-19(17)29)9-12-7-13-11(8-14(12)23)3-4-15(13)30/h7-8,10H,3-6,9H2,1-2H3,(H,25,31)(H2,24,27,28).

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

N-[2-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropanamide has a molecular weight of 536.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 70855496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).