9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine

C₂₁H₁₇BrClN₅O — CID 171791862

About 9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine

9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine (PubChem CID 171791862) has the molecular formula C₂₁H₁₇BrClN₅O and a molecular weight of 470.76 g/mol. Its IUPAC name is 9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine.

Molecular Properties

• Compound Name: 9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine
• PubChem CID: 171791862
• Molecular Formula: C₂₁H₁₇BrClN₅O
• Molecular Weight: 470.76 g/mol
• Exact Mass: 469.03
• IUPAC Name: 9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine
• SMILES: CC1(Oc2ncnc3c2nc(-c2cnc(Br)cc2Cl)n3Cc2ccccc2)CC1
• InChI: InChI=1S/C21H17BrClN5O/c1-21(7-8-21)29-20-17-19(25-12-26-20)28(11-13-5-3-2-4-6-13)18(27-17)14-10-24-16(22)9-15(14)23/h2-6,9-10,12H,7-8,11H2,1H3
• InChIKey: JOEOZOJYWBYOKZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 65.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.76
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine?

The IUPAC name of 9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine (CID 171791862) is 9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine.

What is the SMILES notation for 9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine?

The canonical SMILES for 9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine is CC1(Oc2ncnc3c2nc(-c2cnc(Br)cc2Cl)n3Cc2ccccc2)CC1.

What is the InChIKey of 9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine?

The InChIKey is JOEOZOJYWBYOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN5O/c1-21(7-8-21)29-20-17-19(25-12-26-20)28(11-13-5-3-2-4-6-13)18(27-17)14-10-24-16(22)9-15(14)23/h2-6,9-10,12H,7-8,11H2,1H3.

What are the key properties of 9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine?

9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine has a molecular weight of 470.76 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-8-(6-bromo-4-chloro-3-pyridinyl)-6-(1-methylcyclopropyl)oxypurine is sourced from PubChem (CID 171791862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171791862 — identifiers, structure, computed properties (public domain)

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