tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)

C91H110F9N29O19S — CID 157124637

About tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)

tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid) (PubChem CID 157124637) has the molecular formula C91H110F9N29O19S and a molecular weight of 2117.11 g/mol. Its IUPAC name is tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 157124637
• Molecular Formula: C91H110F9N29O19S
• Molecular Weight: 2117.11 g/mol
• Exact Mass: 2115.81
• IUPAC Name: tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(C#N)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(S(=O)(=O)CC)n(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(C(N)=O)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H27N7O4.C17H23N5O3S.C16H20N6O2.C16H18N6O.C16H19N5O3.3C2HF3O2/c1-6-7-8-27-13-15(22-16(14(21)28)24(5)17(13)29)23-18(27)25-9-11-26(12-10-25)19(30)31-20(2,3)4;1-4-6-12-22-13-14(18-16(22)21-10-8-7-9-11-21)19-17(20(3)15(13)23)26(24,25)5-2;1-3-4-10-22-11-13(18-14(12(17)23)20(2)15(11)24)19-16(22)21-8-6-5-7-9-21;1-3-4-10-22-13-14(18-12(11-17)20(2)15(13)23)19-16(22)21-8-6-5-7-9-21;1-3-4-10-21-11-12(17-13(15(23)24)19(2)14(11)22)18-16(21)20-8-6-5-7-9-20;3*3-2(4,5)1(6)7/h8-12H2,1-5H3,(H2,21,28);5,7-12H2,1-3H3;5-10H2,1-2H3,(H2,17,23);5-10H2,1-2H3;5-10H2,1-2H3,(H,23,24);3*(H,6,7)
• InChIKey: RZPBFKVVIKGPCW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 602.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 15
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2117.11
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	6
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 tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid) (CID 157124637) is tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(C#N)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(S(=O)(=O)CC)n(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(C(N)=O)n(C)c(=O)c21.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 tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is RZPBFKVVIKGPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O4.C17H23N5O3S.C16H20N6O2.C16H18N6O.C16H19N5O3.3C2HF3O2/c1-6-7-8-27-13-15(22-16(14(21)28)24(5)17(13)29)23-18(27)25-9-11-26(12-10-25)19(30)31-20(2,3)4;1-4-6-12-22-13-14(18-16(22)21-10-8-7-9-11-21)19-17(20(3)15(13)23)26(24,25)5-2;1-3-4-10-22-11-13(18-14(12(17)23)20(2)15(11)24)19-16(22)21-8-6-5-7-9-21;1-3-4-10-22-13-14(18-12(11-17)20(2)15(13)23)19-16(22)21-8-6-5-7-9-21;1-3-4-10-21-11-12(17-13(15(23)24)19(2)14(11)22)18-16(21)20-8-6-5-7-9-20;3*3-2(4,5)1(6)7/h8-12H2,1-5H3,(H2,21,28);5,7-12H2,1-3H3;5-10H2,1-2H3,(H2,17,23);5-10H2,1-2H3;5-10H2,1-2H3,(H,23,24);3*(H,6,7).

What are the key properties of tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 2117.11 g/mol, XLogP of 5.25, 15 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(7-but-2-ynyl-2-carbamoyl-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157124637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).