3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine

C59H49F6N15O5S — CID 157356761

About 3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine

3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine (PubChem CID 157356761) has the molecular formula C59H49F6N15O5S and a molecular weight of 1194.20 g/mol. Its IUPAC name is 3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine.

Molecular Properties

• Compound Name: 3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
• PubChem CID: 157356761
• Molecular Formula: C59H49F6N15O5S
• Molecular Weight: 1194.20 g/mol
• Exact Mass: 1193.37
• IUPAC Name: 3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
• SMILES: COc1ccc(Cn2c(-c3cncc(F)c3)nc3c(C)nc(C)nc32)c(F)c1.Cc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(O)cc3F)c2n1.Cc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(OS(C)(=O)=O)cc3F)c2n1
• InChI: InChI=1S/C20H17F2N5O3S.C20H17F2N5O.C19H15F2N5O/c1-11-18-20(25-12(2)24-11)27(19(26-18)14-6-15(21)9-23-8-14)10-13-4-5-16(7-17(13)22)30-31(3,28)29;1-11-18-20(25-12(2)24-11)27(10-13-4-5-16(28-3)7-17(13)22)19(26-18)14-6-15(21)9-23-8-14;1-10-17-19(24-11(2)23-10)26(9-12-3-4-15(27)6-16(12)21)18(25-17)13-5-14(20)8-22-7-13/h4-9H,10H2,1-3H3;4-9H,10H2,1-3H3;3-8,27H,9H2,1-2H3
• InChIKey: BIEFJSFUZXYFOZ-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 242.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.20
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine?

The IUPAC name of 3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine (CID 157356761) is 3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine.

What is the SMILES notation for 3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine?

The canonical SMILES for 3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine is COc1ccc(Cn2c(-c3cncc(F)c3)nc3c(C)nc(C)nc32)c(F)c1.Cc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(O)cc3F)c2n1.Cc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(OS(C)(=O)=O)cc3F)c2n1.

What is the InChIKey of 3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine?

The InChIKey is BIEFJSFUZXYFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3S.C20H17F2N5O.C19H15F2N5O/c1-11-18-20(25-12(2)24-11)27(19(26-18)14-6-15(21)9-23-8-14)10-13-4-5-16(7-17(13)22)30-31(3,28)29;1-11-18-20(25-12(2)24-11)27(10-13-4-5-16(28-3)7-17(13)22)19(26-18)14-6-15(21)9-23-8-14;1-10-17-19(24-11(2)23-10)26(9-12-3-4-15(27)6-16(12)21)18(25-17)13-5-14(20)8-22-7-13/h4-9H,10H2,1-3H3;4-9H,10H2,1-3H3;3-8,27H,9H2,1-2H3.

What are the key properties of 3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine?

3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine has a molecular weight of 1194.20 g/mol, XLogP of 10.55, 12 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenol;[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurin-9-yl]methyl]phenyl] methanesulfonate;9-[(2-fluoro-4-methoxyphenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine is sourced from PubChem (CID 157356761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).