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

C21H26FIN6O2 — CID 130350660

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

9-[3-[ethyl(propan-2-yl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine (PubChem CID 130350660) has the molecular formula C21H26FIN6O2 and a molecular weight of 540.38 g/mol. Its IUPAC name is 9-[3-[ethyl(propan-2-yl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[3-[ethyl(propan-2-yl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
• PubChem CID: 130350660
• Molecular Formula: C21H26FIN6O2
• Molecular Weight: 540.38 g/mol
• Exact Mass: 540.11
• IUPAC Name: 9-[3-[ethyl(propan-2-yl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
• SMILES: CCN(CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)C(C)C
• InChI: InChI=1S/C21H26FIN6O2/c1-4-28(12(2)3)6-5-7-29-17(25-18-19(24)26-21(22)27-20(18)29)9-13-8-15-16(10-14(13)23)31-11-30-15/h8,10,12H,4-7,9,11H2,1-3H3,(H2,24,26,27)
• InChIKey: MPYRAPDOPKIANJ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.38
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[3-[ethyl(propan-2-yl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine (CID 130350660) is 9-[3-[ethyl(propan-2-yl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine.

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

The canonical SMILES for 9-[3-[ethyl(propan-2-yl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine is CCN(CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)C(C)C.

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

The InChIKey is MPYRAPDOPKIANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FIN6O2/c1-4-28(12(2)3)6-5-7-29-17(25-18-19(24)26-21(22)27-20(18)29)9-13-8-15-16(10-14(13)23)31-11-30-15/h8,10,12H,4-7,9,11H2,1-3H3,(H2,24,26,27).

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

9-[3-[ethyl(propan-2-yl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine has a molecular weight of 540.38 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[ethyl(propan-2-yl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine is sourced from PubChem (CID 130350660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).