2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine

C20H24FIN6S — CID 122667894

About 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine

2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine (PubChem CID 122667894) has the molecular formula C20H24FIN6S and a molecular weight of 526.42 g/mol. Its IUPAC name is 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine.

Molecular Properties

• Compound Name: 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
• PubChem CID: 122667894
• Molecular Formula: C20H24FIN6S
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.08
• IUPAC Name: 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
• SMILES: CC(C)CNCCn1c(Cc2cc3c(cc2I)SCC3)nc2c(N)nc(F)nc21
• InChI: InChI=1S/C20H24FIN6S/c1-11(2)10-24-4-5-28-16(25-17-18(23)26-20(21)27-19(17)28)8-13-7-12-3-6-29-15(12)9-14(13)22/h7,9,11,24H,3-6,8,10H2,1-2H3,(H2,23,26,27)
• InChIKey: NECCTULFANCMKG-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?

The IUPAC name of 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine (CID 122667894) is 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine.

What is the SMILES notation for 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?

The canonical SMILES for 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine is CC(C)CNCCn1c(Cc2cc3c(cc2I)SCC3)nc2c(N)nc(F)nc21.

What is the InChIKey of 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?

The InChIKey is NECCTULFANCMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FIN6S/c1-11(2)10-24-4-5-28-16(25-17-18(23)26-20(21)27-19(17)28)8-13-7-12-3-6-29-15(12)9-14(13)22/h7,9,11,24H,3-6,8,10H2,1-2H3,(H2,23,26,27).

What are the key properties of 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?

2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine has a molecular weight of 526.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine is sourced from PubChem (CID 122667894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).