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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)

C87H106F9N33O19S — CID 157268519

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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid) (PubChem CID 157268519) has the molecular formula C87H106F9N33O19S and a molecular weight of 2121.07 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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 157268519
• Molecular Formula: C87H106F9N33O19S
• Molecular Weight: 2121.07 g/mol
• Exact Mass: 2119.79
• 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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(C#N)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(S(=O)(=O)CC)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.C16H22N6O3S.C15H19N7O2.C15H17N7O.C15H18N6O3.3C2HF3O2/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;1-4-6-9-22-12-13(18-15(22)21-10-7-17-8-11-21)19-16(20(3)14(12)23)26(24,25)5-2;1-3-4-7-22-10-12(18-13(11(16)23)20(2)14(10)24)19-15(22)21-8-5-17-6-9-21;1-3-4-7-22-12-13(18-11(10-16)20(2)14(12)23)19-15(22)21-8-5-17-6-9-21;1-3-4-7-21-10-11(17-12(14(23)24)19(2)13(10)22)18-15(21)20-8-5-16-6-9-20;3*3-2(4,5)1(6)7/h8-12H2,1-5H3,(H2,21,28);17H,5,7-11H2,1-3H3;17H,5-9H2,1-2H3,(H2,16,23);17H,5-9H2,1-2H3;16H,5-9H2,1-2H3,(H,23,24);3*(H,6,7)
• InChIKey: ZJNWNBSGYCYQPJ-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 650.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 45
• Rotatable Bonds: 15
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.07
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	45

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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid) (CID 157268519) 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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(C#N)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(S(=O)(=O)CC)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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ZJNWNBSGYCYQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O4.C16H22N6O3S.C15H19N7O2.C15H17N7O.C15H18N6O3.3C2HF3O2/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;1-4-6-9-22-12-13(18-15(22)21-10-7-17-8-11-21)19-16(20(3)14(12)23)26(24,25)5-2;1-3-4-7-22-10-12(18-13(11(16)23)20(2)14(10)24)19-15(22)21-8-5-17-6-9-21;1-3-4-7-22-12-13(18-11(10-16)20(2)14(12)23)19-15(22)21-8-5-17-6-9-21;1-3-4-7-21-10-11(17-12(14(23)24)19(2)13(10)22)18-15(21)20-8-5-16-6-9-20;3*3-2(4,5)1(6)7/h8-12H2,1-5H3,(H2,21,28);17H,5,7-11H2,1-3H3;17H,5-9H2,1-2H3,(H2,16,23);17H,5-9H2,1-2H3;16H,5-9H2,1-2H3,(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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 2121.07 g/mol, XLogP of -1.08, 15 rotatable bonds, 10 hydrogen bond donors, and 45 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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxamide;7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157268519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).