7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione

C34H42FN5O5 — CID 149057565

About 7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione

7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione (PubChem CID 149057565) has the molecular formula C34H42FN5O5 and a molecular weight of 619.74 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione
• PubChem CID: 149057565
• Molecular Formula: C34H42FN5O5
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.32
• IUPAC Name: 7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione
• SMILES: Cc1nc(OC2CC(C)C2)ccc1-c1nc2c(c(=O)n(CCCOC3CCCCO3)c(=O)n2C(C)C)n1Cc1ccc(F)cc1
• InChI: InChI=1S/C34H42FN5O5/c1-21(2)40-32-30(33(41)38(34(40)42)15-7-17-44-29-8-5-6-16-43-29)39(20-24-9-11-25(35)12-10-24)31(37-32)27-13-14-28(36-23(27)4)45-26-18-22(3)19-26/h9-14,21-22,26,29H,5-8,15-20H2,1-4H3
• InChIKey: QLDGNZSDIYBVBH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 102.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione?

The IUPAC name of 7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione (CID 149057565) is 7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione.

What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione?

The canonical SMILES for 7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione is Cc1nc(OC2CC(C)C2)ccc1-c1nc2c(c(=O)n(CCCOC3CCCCO3)c(=O)n2C(C)C)n1Cc1ccc(F)cc1.

What is the InChIKey of 7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione?

The InChIKey is QLDGNZSDIYBVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O5/c1-21(2)40-32-30(33(41)38(34(40)42)15-7-17-44-29-8-5-6-16-43-29)39(20-24-9-11-25(35)12-10-24)31(37-32)27-13-14-28(36-23(27)4)45-26-18-22(3)19-26/h9-14,21-22,26,29H,5-8,15-20H2,1-4H3.

What are the key properties of 7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione?

7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione has a molecular weight of 619.74 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-fluorophenyl)methyl]-8-[2-methyl-6-(3-methylcyclobutyl)oxy-3-pyridinyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 149057565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).