2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine

C₃₄H₂₆Cl₂N₈O₄ — CID 139060115

About 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine

2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine (PubChem CID 139060115) has the molecular formula C₃₄H₂₆Cl₂N₈O₄ and a molecular weight of 681.54 g/mol. Its IUPAC name is 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine.

Molecular Properties

• Compound Name: 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine
• PubChem CID: 139060115
• Molecular Formula: C₃₄H₂₆Cl₂N₈O₄
• Molecular Weight: 681.54 g/mol
• Exact Mass: 680.15
• IUPAC Name: 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine
• SMILES: COc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1.COc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1
• InChI: InChI=1S/2C17H13ClN4O2/c2*1-23-12-6-4-11(5-7-12)9-22-10-19-15-14(13-3-2-8-24-13)20-17(18)21-16(15)22/h2*2-8,10H,9H2,1H3
• InChIKey: HFTISHNIEMVXJQ-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 131.94 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.54
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine?

The IUPAC name of 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine (CID 139060115) is 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine.

What is the SMILES notation for 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine?

The canonical SMILES for 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine is COc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1.COc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1.

What is the InChIKey of 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine?

The InChIKey is HFTISHNIEMVXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13ClN4O2/c2*1-23-12-6-4-11(5-7-12)9-22-10-19-15-14(13-3-2-8-24-13)20-17(18)21-16(15)22/h2*2-8,10H,9H2,1H3.

What are the key properties of 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine?

2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine has a molecular weight of 681.54 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-(furan-2-yl)-9-[(4-methoxyphenyl)methyl]purine is sourced from PubChem (CID 139060115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139060115 — identifiers, structure, computed properties (public domain)

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