9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine

C23H29F2IN6 — CID 121353226

About 9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine

9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine (PubChem CID 121353226) has the molecular formula C23H29F2IN6 and a molecular weight of 554.43 g/mol. Its IUPAC name is 9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
• PubChem CID: 121353226
• Molecular Formula: C23H29F2IN6
• Molecular Weight: 554.43 g/mol
• Exact Mass: 554.15
• IUPAC Name: 9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
• SMILES: CC(C)(C)NCCCCn1c(Cc2cc3c(cc2I)CCC3F)nc2c(N)nc(F)nc21
• InChI: InChI=1S/C23H29F2IN6/c1-23(2,3)28-8-4-5-9-32-18(29-19-20(27)30-22(25)31-21(19)32)12-14-10-15-13(11-17(14)26)6-7-16(15)24/h10-11,16,28H,4-9,12H2,1-3H3,(H2,27,30,31)
• InChIKey: BHBCFMNOJJWLDM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.43
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine?

The IUPAC name of 9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine (CID 121353226) is 9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine.

What is the SMILES notation for 9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine?

The canonical SMILES for 9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine is CC(C)(C)NCCCCn1c(Cc2cc3c(cc2I)CCC3F)nc2c(N)nc(F)nc21.

What is the InChIKey of 9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine?

The InChIKey is BHBCFMNOJJWLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2IN6/c1-23(2,3)28-8-4-5-9-32-18(29-19-20(27)30-22(25)31-21(19)32)12-14-10-15-13(11-17(14)26)6-7-16(15)24/h10-11,16,28H,4-9,12H2,1-3H3,(H2,27,30,31).

What are the key properties of 9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine?

9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine has a molecular weight of 554.43 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine is sourced from PubChem (CID 121353226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).