9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine

C26H28F3N7O2 — CID 138700936

About 9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine

9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine (PubChem CID 138700936) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine.

Molecular Properties

• Compound Name: 9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine
• PubChem CID: 138700936
• Molecular Formula: C26H28F3N7O2
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.23
• IUPAC Name: 9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine
• SMILES: COCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4CCC(F)(F)CC4)cc3)c2n1
• InChI: InChI=1S/C26H28F3N7O2/c1-37-10-11-38-25-33-22(30)21-24(34-25)36(23(32-21)19-12-20(27)14-31-13-19)16-18-4-2-17(3-5-18)15-35-8-6-26(28,29)7-9-35/h2-5,12-14H,6-11,15-16H2,1H3,(H2,30,33,34)
• InChIKey: LBJRLFGZKDQRCH-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 104.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine?

The IUPAC name of 9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine (CID 138700936) is 9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine.

What is the SMILES notation for 9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine?

The canonical SMILES for 9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine is COCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4CCC(F)(F)CC4)cc3)c2n1.

What is the InChIKey of 9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine?

The InChIKey is LBJRLFGZKDQRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-37-10-11-38-25-33-22(30)21-24(34-25)36(23(32-21)19-12-20(27)14-31-13-19)16-18-4-2-17(3-5-18)15-35-8-6-26(28,29)7-9-35/h2-5,12-14H,6-11,15-16H2,1H3,(H2,30,33,34).

What are the key properties of 9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine?

9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine has a molecular weight of 527.55 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine is sourced from PubChem (CID 138700936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).