2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C20H24FIN6O2 — CID 126656104

About 2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine

2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 126656104) has the molecular formula C20H24FIN6O2 and a molecular weight of 526.35 g/mol. Its IUPAC name is 2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

• Compound Name: 2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
• PubChem CID: 126656104
• Molecular Formula: C20H24FIN6O2
• Molecular Weight: 526.35 g/mol
• Exact Mass: 526.10
• IUPAC Name: 2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
• SMILES: CC(C)NCCCn1c(Cc2cc3c(cc2I)OC(C)O3)nc2c(N)nc(F)nc21
• InChI: InChI=1S/C20H24FIN6O2/c1-10(2)24-5-4-6-28-16(25-17-18(23)26-20(21)27-19(17)28)8-12-7-14-15(9-13(12)22)30-11(3)29-14/h7,9-11,24H,4-6,8H2,1-3H3,(H2,23,26,27)
• InChIKey: KRJAMOQLKPEZEQ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.35
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?

The IUPAC name of 2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 126656104) is 2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

What is the SMILES notation for 2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?

The canonical SMILES for 2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(Cc2cc3c(cc2I)OC(C)O3)nc2c(N)nc(F)nc21.

What is the InChIKey of 2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?

The InChIKey is KRJAMOQLKPEZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FIN6O2/c1-10(2)24-5-4-6-28-16(25-17-18(23)26-20(21)27-19(17)28)8-12-7-14-15(9-13(12)22)30-11(3)29-14/h7,9-11,24H,4-6,8H2,1-3H3,(H2,23,26,27).

What are the key properties of 2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine?

2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 526.35 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 126656104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).