6-[(2-bromo-4-pyridinyl)oxy]-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purine

C24H17BrF2N6O2 — CID 140904315

About 6-[(2-bromo-4-pyridinyl)oxy]-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purine

6-[(2-bromo-4-pyridinyl)oxy]-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purine (PubChem CID 140904315) has the molecular formula C24H17BrF2N6O2 and a molecular weight of 539.34 g/mol. Its IUPAC name is 6-[(2-bromo-4-pyridinyl)oxy]-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purine.

Molecular Properties

• Compound Name: 6-[(2-bromo-4-pyridinyl)oxy]-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purine
• PubChem CID: 140904315
• Molecular Formula: C24H17BrF2N6O2
• Molecular Weight: 539.34 g/mol
• Exact Mass: 538.06
• IUPAC Name: 6-[(2-bromo-4-pyridinyl)oxy]-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purine
• SMILES: COc1ccc(Cn2cnc3c(Oc4ccnc(Br)c4)nc(-c4cccc(C(F)F)n4)nc32)cc1
• InChI: InChI=1S/C24H17BrF2N6O2/c1-34-15-7-5-14(6-8-15)12-33-13-29-20-23(33)31-22(18-4-2-3-17(30-18)21(26)27)32-24(20)35-16-9-10-28-19(25)11-16/h2-11,13,21H,12H2,1H3
• InChIKey: YFZQMKXOMASSRG-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 87.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.34
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-4-pyridinyl)oxy]-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purine?

The IUPAC name of 6-[(2-bromo-4-pyridinyl)oxy]-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purine (CID 140904315) is 6-[(2-bromo-4-pyridinyl)oxy]-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purine.

What is the SMILES notation for 6-[(2-bromo-4-pyridinyl)oxy]-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purine?

The canonical SMILES for 6-[(2-bromo-4-pyridinyl)oxy]-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purine is COc1ccc(Cn2cnc3c(Oc4ccnc(Br)c4)nc(-c4cccc(C(F)F)n4)nc32)cc1.

What is the InChIKey of 6-[(2-bromo-4-pyridinyl)oxy]-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purine?

The InChIKey is YFZQMKXOMASSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF2N6O2/c1-34-15-7-5-14(6-8-15)12-33-13-29-20-23(33)31-22(18-4-2-3-17(30-18)21(26)27)32-24(20)35-16-9-10-28-19(25)11-16/h2-11,13,21H,12H2,1H3.

What are the key properties of 6-[(2-bromo-4-pyridinyl)oxy]-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purine?

6-[(2-bromo-4-pyridinyl)oxy]-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purine has a molecular weight of 539.34 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-bromo-4-pyridinyl)oxy]-2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]purine is sourced from PubChem (CID 140904315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).