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

C95H101BrF12N28O17 — CID 158176111

About 7-benzyl-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperazin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperazin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158176111) has the molecular formula C95H101BrF12N28O17 and a molecular weight of 2214.91 g/mol. Its IUPAC name is 7-benzyl-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperazin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperazin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158176111
• Molecular Formula: C95H101BrF12N28O17
• Molecular Weight: 2214.91 g/mol
• Exact Mass: 2212.69
• IUPAC Name: 7-benzyl-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperazin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperazin-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(N3CCNCC3)n(Cc3ccccc3)c2c1=O.CC#CCn1c(Br)nc(C#N)c1C(=O)OCC.CCOC(=O)Cn1cnc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.COCCn1cnc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.N#CCn1cnc2nc(N3CCNCC3)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/C20H24N6O3.C19H24N6O2.C19H20N6O.C18H19N7O.C11H10BrN3O2.4C2HF3O2/c1-2-29-16(27)13-25-14-22-18-17(19(25)28)26(12-15-6-4-3-5-7-15)20(23-18)24-10-8-21-9-11-24;1-27-12-11-24-14-21-17-16(18(24)26)25(13-15-5-3-2-4-6-15)19(22-17)23-9-7-20-8-10-23;1-2-10-24-14-21-17-16(18(24)26)25(13-15-6-4-3-5-7-15)19(22-17)23-11-8-20-9-12-23;19-6-9-24-13-21-16-15(17(24)26)25(12-14-4-2-1-3-5-14)18(22-16)23-10-7-20-8-11-23;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/h3-7,14,21H,2,8-13H2,1H3;2-6,14,20H,7-13H2,1H3;1,3-7,14,20H,8-13H2;1-5,13,20H,7-12H2;4,6H2,1-2H3;4*(H,6,7)
• InChIKey: VBLDHUQNBATBHO-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 548.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 23
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2214.91
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

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-piperazin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperazin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperazin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetate;ethyl 2-bromo-3-but-2-ynyl-5-cyanoimidazole-4-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (CID 158176111) is 7-benzyl-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperazin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperazin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperazin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperazin-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(N3CCNCC3)n(Cc3ccccc3)c2c1=O.CC#CCn1c(Br)nc(C#N)c1C(=O)OCC.CCOC(=O)Cn1cnc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.COCCn1cnc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1=O.N#CCn1cnc2nc(N3CCNCC3)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-piperazin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperazin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperazin-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 VBLDHUQNBATBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3.C19H24N6O2.C19H20N6O.C18H19N7O.C11H10BrN3O2.4C2HF3O2/c1-2-29-16(27)13-25-14-22-18-17(19(25)28)26(12-15-6-4-3-5-7-15)20(23-18)24-10-8-21-9-11-24;1-27-12-11-24-14-21-17-16(18(24)26)25(13-15-5-3-2-4-6-15)19(22-17)23-9-7-20-8-10-23;1-2-10-24-14-21-17-16(18(24)26)25(13-15-6-4-3-5-7-15)19(22-17)23-11-8-20-9-12-23;19-6-9-24-13-21-16-15(17(24)26)25(12-14-4-2-1-3-5-14)18(22-16)23-10-7-20-8-11-23;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/h3-7,14,21H,2,8-13H2,1H3;2-6,14,20H,7-13H2,1H3;1,3-7,14,20H,8-13H2;1-5,13,20H,7-12H2;4,6H2,1-2H3;4*(H,6,7).

What are the key properties of 7-benzyl-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperazin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperazin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperazin-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 2214.91 g/mol, XLogP of 6.82, 23 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-1-(2-methoxyethyl)-8-piperazin-1-ylpurin-6-one;2-(7-benzyl-6-oxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-benzyl-8-piperazin-1-yl-1-prop-2-ynylpurin-6-one;ethyl 2-(7-benzyl-6-oxo-8-piperazin-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 158176111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).