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

C22H24FIN6O2 — CID 70855489

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

3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide (PubChem CID 70855489) has the molecular formula C22H24FIN6O2 and a molecular weight of 550.38 g/mol. Its IUPAC name is 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide.

Molecular Properties

• Compound Name: 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide
• PubChem CID: 70855489
• Molecular Formula: C22H24FIN6O2
• Molecular Weight: 550.38 g/mol
• Exact Mass: 550.10
• IUPAC Name: 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide
• SMILES: CC(C)(C)NC(=O)CCn1c(Cc2cc3c(cc2I)CCC3=O)nc2c(N)nc(F)nc21
• InChI: InChI=1S/C22H24FIN6O2/c1-22(2,3)29-17(32)6-7-30-16(26-18-19(25)27-21(23)28-20(18)30)10-12-8-13-11(9-14(12)24)4-5-15(13)31/h8-9H,4-7,10H2,1-3H3,(H,29,32)(H2,25,27,28)
• InChIKey: ZAFPHJOZZFKPOT-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.38
LogP ≤ 5	3.18
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 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide?

The IUPAC name of 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide (CID 70855489) is 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide.

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

The canonical SMILES for 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide is CC(C)(C)NC(=O)CCn1c(Cc2cc3c(cc2I)CCC3=O)nc2c(N)nc(F)nc21.

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

The InChIKey is ZAFPHJOZZFKPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FIN6O2/c1-22(2,3)29-17(32)6-7-30-16(26-18-19(25)27-21(23)28-20(18)30)10-12-8-13-11(9-14(12)24)4-5-15(13)31/h8-9H,4-7,10H2,1-3H3,(H,29,32)(H2,25,27,28).

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

3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide has a molecular weight of 550.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide is sourced from PubChem (CID 70855489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).