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

C18H18FIN6OS — CID 90072792

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

N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide (PubChem CID 90072792) has the molecular formula C18H18FIN6OS and a molecular weight of 512.35 g/mol. Its IUPAC name is N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide
• PubChem CID: 90072792
• Molecular Formula: C18H18FIN6OS
• Molecular Weight: 512.35 g/mol
• Exact Mass: 512.03
• IUPAC Name: N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide
• SMILES: CC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3F)nc2c(N)ncnc21
• InChI: InChI=1S/C18H18FIN6OS/c1-9(27)22-4-5-26-17-15(16(21)23-8-24-17)25-18(26)28-14-7-11-10(6-13(14)20)2-3-12(11)19/h6-8,12H,2-5H2,1H3,(H,22,27)(H2,21,23,24)
• InChIKey: RKUXTLAXQQAOME-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.35
LogP ≤ 5	3.26
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-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide?

The IUPAC name of N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide (CID 90072792) is N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide.

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

The canonical SMILES for N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide is CC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3F)nc2c(N)ncnc21.

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

The InChIKey is RKUXTLAXQQAOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FIN6OS/c1-9(27)22-4-5-26-17-15(16(21)23-8-24-17)25-18(26)28-14-7-11-10(6-13(14)20)2-3-12(11)19/h6-8,12H,2-5H2,1H3,(H,22,27)(H2,21,23,24).

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

N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide has a molecular weight of 512.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-amino-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]ethyl]acetamide is sourced from PubChem (CID 90072792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).