N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

C76H91F12N25O16S — CID 161323984

About N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 161323984) has the molecular formula C76H91F12N25O16S and a molecular weight of 1870.77 g/mol. Its IUPAC name is N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161323984
• Molecular Formula: C76H91F12N25O16S
• Molecular Weight: 1870.77 g/mol
• Exact Mass: 1869.66
• IUPAC Name: N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: C#Cc1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1C.CC#CCn1c(N2CCNCC2)nc2nc(CC(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N(C(C)=O)C(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(S(=O)C(C)C)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.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H23N7O3.C17H24N6O2S.C17H22N6O2.C16H18N6O.4C2HF3O2/c1-5-6-9-24-14-15(21-18(24)23-10-7-19-8-11-23)20-17(22(4)16(14)28)25(12(2)26)13(3)27;1-5-6-9-23-13-14(19-16(23)22-10-7-18-8-11-22)20-17(21(4)15(13)24)26(25)12(2)3;1-4-5-8-23-14-15(20-17(23)22-9-6-18-7-10-22)19-13(11-12(2)24)21(3)16(14)25;1-4-6-9-22-13-14(18-12(5-2)20(3)15(13)23)19-16(22)21-10-7-17-8-11-21;4*3-2(4,5)1(6)7/h19H,7-11H2,1-4H3;12,18H,7-11H2,1-4H3;18H,6-11H2,1-3H3;2,17H,7-11H2,1,3H3;4*(H,6,7)
• InChIKey: YRWXIWSSQCRBKV-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 492.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 13
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1870.77
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 161323984) is N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is C#Cc1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1C.CC#CCn1c(N2CCNCC2)nc2nc(CC(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N(C(C)=O)C(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(S(=O)C(C)C)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.O=C(O)C(F)(F)F.

What is the InChIKey of N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is YRWXIWSSQCRBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3.C17H24N6O2S.C17H22N6O2.C16H18N6O.4C2HF3O2/c1-5-6-9-24-14-15(21-18(24)23-10-7-19-8-11-23)20-17(22(4)16(14)28)25(12(2)26)13(3)27;1-5-6-9-23-13-14(19-16(23)22-10-7-18-8-11-22)20-17(21(4)15(13)24)26(25)12(2)3;1-4-5-8-23-14-15(20-17(23)22-9-6-18-7-10-22)19-13(11-12(2)24)21(3)16(14)25;1-4-6-9-22-13-14(18-12(5-2)20(3)15(13)23)19-16(22)21-10-7-17-8-11-21;4*3-2(4,5)1(6)7/h19H,7-11H2,1-4H3;12,18H,7-11H2,1-4H3;18H,6-11H2,1-3H3;2,17H,7-11H2,1,3H3;4*(H,6,7).

What are the key properties of N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1870.77 g/mol, XLogP of 1.31, 13 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161323984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).