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

C81H99F12N21O15S — CID 158613528

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

7-but-2-ynyl-2-ethynyl-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-N-propan-2-ylacetamide;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158613528) has the molecular formula C81H99F12N21O15S and a molecular weight of 1866.86 g/mol. Its IUPAC name is 7-but-2-ynyl-2-ethynyl-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-N-propan-2-ylacetamide;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-ethynyl-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-N-propan-2-ylacetamide;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158613528
• Molecular Formula: C81H99F12N21O15S
• Molecular Weight: 1866.86 g/mol
• Exact Mass: 1865.72
• IUPAC Name: 7-but-2-ynyl-2-ethynyl-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-N-propan-2-ylacetamide;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: C#Cc1nc2nc(N3CCCCC3)n(CC#CC)c2c(=O)n1C.CC#CCn1c(N2CCCCC2)nc2nc(CC(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N(C(C)=O)C(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)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/C20H28N6O2.C18H25N5O2S.C18H23N5O2.C17H19N5O.4C2HF3O2/c1-6-7-13-25-16-17(22-20(25)24-11-9-8-10-12-24)21-19(23(5)18(16)28)26(14(2)3)15(4)27;1-5-6-12-23-14-15(19-17(23)22-10-8-7-9-11-22)20-18(21(4)16(14)24)26(25)13(2)3;1-4-5-11-23-15-16(20-18(23)22-9-7-6-8-10-22)19-14(12-13(2)24)21(3)17(15)25;1-4-6-12-22-14-15(18-13(5-2)20(3)16(14)23)19-17(22)21-10-8-7-9-11-21;4*3-2(4,5)1(6)7/h14H,8-13H2,1-5H3;13H,7-12H2,1-4H3;6-12H2,1-3H3;2H,7-12H2,1,3H3;4*(H,6,7)
• InChIKey: XMLWBOMNCXODSL-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 427.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 14
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1866.86
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-but-2-ynyl-2-ethynyl-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-N-propan-2-ylacetamide;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 158613528) is 7-but-2-ynyl-2-ethynyl-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-N-propan-2-ylacetamide;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 7-but-2-ynyl-2-ethynyl-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-N-propan-2-ylacetamide;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is C#Cc1nc2nc(N3CCCCC3)n(CC#CC)c2c(=O)n1C.CC#CCn1c(N2CCCCC2)nc2nc(CC(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N(C(C)=O)C(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)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 7-but-2-ynyl-2-ethynyl-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-N-propan-2-ylacetamide;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is XMLWBOMNCXODSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2.C18H25N5O2S.C18H23N5O2.C17H19N5O.4C2HF3O2/c1-6-7-13-25-16-17(22-20(25)24-11-9-8-10-12-24)21-19(23(5)18(16)28)26(14(2)3)15(4)27;1-5-6-12-23-14-15(19-17(23)22-10-8-7-9-11-22)20-18(21(4)16(14)24)26(25)13(2)3;1-4-5-11-23-15-16(20-18(23)22-9-7-6-8-10-22)19-14(12-13(2)24)21(3)17(15)25;1-4-6-12-22-14-15(18-13(5-2)20(3)16(14)23)19-17(22)21-10-8-7-9-11-21;4*3-2(4,5)1(6)7/h14H,8-13H2,1-5H3;13H,7-12H2,1-4H3;6-12H2,1-3H3;2H,7-12H2,1,3H3;4*(H,6,7).

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

7-but-2-ynyl-2-ethynyl-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-N-propan-2-ylacetamide;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1866.86 g/mol, XLogP of 8.50, 14 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-ethynyl-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-N-propan-2-ylacetamide;7-but-2-ynyl-1-methyl-2-(2-oxopropyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-propan-2-ylsulfinylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158613528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).