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

C19H20FIN6O3 — CID 90072979

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

3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide (PubChem CID 90072979) has the molecular formula C19H20FIN6O3 and a molecular weight of 526.31 g/mol. Its IUPAC name is 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide
• PubChem CID: 90072979
• Molecular Formula: C19H20FIN6O3
• Molecular Weight: 526.31 g/mol
• Exact Mass: 526.06
• IUPAC Name: 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
• InChI: InChI=1S/C19H20FIN6O3/c1-9(2)23-15(28)3-4-27-14(24-16-17(22)25-19(20)26-18(16)27)6-10-5-12-13(7-11(10)21)30-8-29-12/h5,7,9H,3-4,6,8H2,1-2H3,(H,23,28)(H2,22,25,26)
• InChIKey: UVPFURULLUKACZ-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.31
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
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 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide?

The IUPAC name of 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide (CID 90072979) is 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide.

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

The canonical SMILES for 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.

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

The InChIKey is UVPFURULLUKACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FIN6O3/c1-9(2)23-15(28)3-4-27-14(24-16-17(22)25-19(20)26-18(16)27)6-10-5-12-13(7-11(10)21)30-8-29-12/h5,7,9H,3-4,6,8H2,1-2H3,(H,23,28)(H2,22,25,26).

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

3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide has a molecular weight of 526.31 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 90072979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).