1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid

C₅₂H₅₆F₅N₁₅O₃ — CID 161113366

About 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid

1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 161113366) has the molecular formula C₅₂H₅₆F₅N₁₅O₃ and a molecular weight of 1034.11 g/mol. Its IUPAC name is 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 161113366
• Molecular Formula: C₅₂H₅₆F₅N₁₅O₃
• Molecular Weight: 1034.11 g/mol
• Exact Mass: 1033.46
• IUPAC Name: 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCN(C(=O)CN(C)C)CC4)cc3)c2n1.Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCNCC4)cc3)c2n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H31FN8O.C23H24FN7.C2HF3O2/c1-17-31-25(29)24-27(32-17)36(26(33-24)21-12-22(28)14-30-13-21)15-18-4-6-19(7-5-18)20-8-10-35(11-9-20)23(37)16-34(2)3;1-14-28-21(25)20-23(29-14)31(22(30-20)18-10-19(24)12-27-11-18)13-15-2-4-16(5-3-15)17-6-8-26-9-7-17;3-2(4,5)1(6)7/h4-7,12-14,20H,8-11,15-16H2,1-3H3,(H2,29,31,32);2-5,10-12,17,26H,6-9,13H2,1H3,(H2,25,28,29);(H,6,7)
• InChIKey: FSTNNECBOAPDSD-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 237.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.11
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid (CID 161113366) is 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid is Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCN(C(=O)CN(C)C)CC4)cc3)c2n1.Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CCNCC4)cc3)c2n1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid?

The InChIKey is FSTNNECBOAPDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O.C23H24FN7.C2HF3O2/c1-17-31-25(29)24-27(32-17)36(26(33-24)21-12-22(28)14-30-13-21)15-18-4-6-19(7-5-18)20-8-10-35(11-9-20)23(37)16-34(2)3;1-14-28-21(25)20-23(29-14)31(22(30-20)18-10-19(24)12-27-11-18)13-15-2-4-16(5-3-15)17-6-8-26-9-7-17;3-2(4,5)1(6)7/h4-7,12-14,20H,8-11,15-16H2,1-3H3,(H2,29,31,32);2-5,10-12,17,26H,6-9,13H2,1H3,(H2,25,28,29);(H,6,7).

What are the key properties of 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid?

1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1034.11 g/mol, XLogP of 7.30, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;8-(5-fluoro-3-pyridinyl)-2-methyl-9-[(4-piperidin-4-ylphenyl)methyl]purin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161113366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161113366 — identifiers, structure, computed properties (public domain)

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