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

C90H112F12N36O18S — CID 160567120

About N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)guanidine;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-(isocyanomethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 160567120) has the molecular formula C90H112F12N36O18S and a molecular weight of 2246.16 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-(isocyanomethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)guanidine;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-(isocyanomethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160567120
• Molecular Formula: C90H112F12N36O18S
• Molecular Weight: 2246.16 g/mol
• Exact Mass: 2244.85
• 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-(isocyanomethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(N(C(C)=O)C(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N=C(N)N)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NC(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.[C-]#[N+]COc1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1C
• InChI: InChI=1S/C18H23N7O3.C17H24N6O2S.C16H19N7O2.C16H21N7O2.C15H21N9O.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;1-4-5-8-23-12-13(19-15(23)22-9-6-18-7-10-22)20-16(25-11-17-2)21(3)14(12)24;1-4-5-8-23-12-13(20-16(23)22-9-6-17-7-10-22)19-15(18-11(2)24)21(3)14(12)25;1-3-4-7-24-10-11(20-15(24)23-8-5-18-6-9-23)19-14(21-13(16)17)22(2)12(10)25;4*3-2(4,5)1(6)7/h19H,7-11H2,1-4H3;12,18H,7-11H2,1-4H3;18H,6-11H2,1,3H3;17H,6-10H2,1-3H3,(H,18,19,24);18H,5-9H2,1-2H3,(H4,16,17,19,21);4*(H,6,7)
• InChIKey: TXQSCUOZCWPDIB-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 650.64 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 45
• Rotatable Bonds: 17
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2246.16
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-(isocyanomethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)guanidine;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-(isocyanomethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 160567120) is N-acetyl-N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)guanidine;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-(isocyanomethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)guanidine;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-(isocyanomethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(N(C(C)=O)C(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N=C(N)N)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NC(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.[C-]#[N+]COc1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1C.

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-(isocyanomethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)guanidine;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 TXQSCUOZCWPDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3.C17H24N6O2S.C16H19N7O2.C16H21N7O2.C15H21N9O.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;1-4-5-8-23-12-13(19-15(23)22-9-6-18-7-10-22)20-16(25-11-17-2)21(3)14(12)24;1-4-5-8-23-12-13(20-16(23)22-9-6-17-7-10-22)19-15(18-11(2)24)21(3)14(12)25;1-3-4-7-24-10-11(20-15(24)23-8-5-18-6-9-23)19-14(21-13(16)17)22(2)12(10)25;4*3-2(4,5)1(6)7/h19H,7-11H2,1-4H3;12,18H,7-11H2,1-4H3;18H,6-11H2,1,3H3;17H,6-10H2,1-3H3,(H,18,19,24);18H,5-9H2,1-2H3,(H4,16,17,19,21);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-(isocyanomethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)guanidine;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-(isocyanomethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)guanidine;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 2246.16 g/mol, XLogP of -0.12, 17 rotatable bonds, 12 hydrogen bond donors, and 45 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-(isocyanomethoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)guanidine;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 160567120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).