7-benzyl-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperidin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

C99H105BrF12N24O17 — CID 158786699

About 7-benzyl-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperidin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

7-benzyl-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperidin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158786699) has the molecular formula C99H105BrF12N24O17 and a molecular weight of 2210.96 g/mol. Its IUPAC name is 7-benzyl-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperidin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-benzyl-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperidin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158786699
• Molecular Formula: C99H105BrF12N24O17
• Molecular Weight: 2210.96 g/mol
• Exact Mass: 2208.71
• IUPAC Name: 7-benzyl-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperidin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: C#CCn1cnc2nc(N3CCCCC3)n(Cc3ccccc3)c2c1=O.CC#CCn1c(Br)nc(C#N)c1C(=O)OCC.CCOC(=O)Cn1cnc2nc(N3CCCCC3)n(Cc3ccccc3)c2c1=O.COCCn1cnc2nc(N3CCCCC3)n(Cc3ccccc3)c2c1=O.N#CCn1cnc2nc(N3CCCCC3)n(Cc3ccccc3)c2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H25N5O3.C20H25N5O2.C20H21N5O.C19H20N6O.C11H10BrN3O2.4C2HF3O2/c1-2-29-17(27)14-25-15-22-19-18(20(25)28)26(13-16-9-5-3-6-10-16)21(23-19)24-11-7-4-8-12-24;1-27-13-12-24-15-21-18-17(19(24)26)25(14-16-8-4-2-5-9-16)20(22-18)23-10-6-3-7-11-23;1-2-11-24-15-21-18-17(19(24)26)25(14-16-9-5-3-6-10-16)20(22-18)23-12-7-4-8-13-23;20-9-12-24-14-21-17-16(18(24)26)25(13-15-7-3-1-4-8-15)19(22-17)23-10-5-2-6-11-23;1-3-5-6-15-9(10(16)17-4-2)8(7-13)14-11(15)12;4*3-2(4,5)1(6)7/h3,5-6,9-10,15H,2,4,7-8,11-14H2,1H3;2,4-5,8-9,15H,3,6-7,10-14H2,1H3;1,3,5-6,9-10,15H,4,7-8,11-14H2;1,3-4,7-8,14H,2,5-6,10-13H2;4,6H2,1-2H3;4*(H,6,7)
• InChIKey: XXDLNEMTYBHMMK-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 500.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2210.96
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperidin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-benzyl-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperidin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (CID 158786699) is 7-benzyl-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperidin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-benzyl-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperidin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-benzyl-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperidin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is C#CCn1cnc2nc(N3CCCCC3)n(Cc3ccccc3)c2c1=O.CC#CCn1c(Br)nc(C#N)c1C(=O)OCC.CCOC(=O)Cn1cnc2nc(N3CCCCC3)n(Cc3ccccc3)c2c1=O.COCCn1cnc2nc(N3CCCCC3)n(Cc3ccccc3)c2c1=O.N#CCn1cnc2nc(N3CCCCC3)n(Cc3ccccc3)c2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 7-benzyl-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperidin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is XXDLNEMTYBHMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3.C20H25N5O2.C20H21N5O.C19H20N6O.C11H10BrN3O2.4C2HF3O2/c1-2-29-17(27)14-25-15-22-19-18(20(25)28)26(13-16-9-5-3-6-10-16)21(23-19)24-11-7-4-8-12-24;1-27-13-12-24-15-21-18-17(19(24)26)25(14-16-8-4-2-5-9-16)20(22-18)23-10-6-3-7-11-23;1-2-11-24-15-21-18-17(19(24)26)25(14-16-9-5-3-6-10-16)20(22-18)23-12-7-4-8-13-23;20-9-12-24-14-21-17-16(18(24)26)25(13-15-7-3-1-4-8-15)19(22-17)23-10-5-2-6-11-23;1-3-5-6-15-9(10(16)17-4-2)8(7-13)14-11(15)12;4*3-2(4,5)1(6)7/h3,5-6,9-10,15H,2,4,7-8,11-14H2,1H3;2,4-5,8-9,15H,3,6-7,10-14H2,1H3;1,3,5-6,9-10,15H,4,7-8,11-14H2;1,3-4,7-8,14H,2,5-6,10-13H2;4,6H2,1-2H3;4*(H,6,7).

What are the key properties of 7-benzyl-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperidin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

7-benzyl-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperidin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2210.96 g/mol, XLogP of 13.14, 23 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-1-(2-methoxyethyl)-8-piperidin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperidin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperidin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158786699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).