2-but-2-ynoxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate;tetrakis(2,2,2-trifluoroacetic acid)

C79H98F12N24O18S2 — CID 161461691

About 2-but-2-ynoxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate;tetrakis(2,2,2-trifluoroacetic acid)

2-but-2-ynoxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 161461691) has the molecular formula C79H98F12N24O18S2 and a molecular weight of 1963.91 g/mol. Its IUPAC name is 2-but-2-ynoxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-but-2-ynoxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161461691
• Molecular Formula: C79H98F12N24O18S2
• Molecular Weight: 1963.91 g/mol
• Exact Mass: 1962.67
• IUPAC Name: 2-but-2-ynoxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCOc1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1C.CC#CCn1c(N2CCNCC2)nc2nc(OC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC(C)C(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCC(=O)OC)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/C19H26N6O3S.C18H22N6O2.C17H22N6O3S.C17H24N6O2.4C2HF3O2/c1-5-7-10-25-14-15(21-18(25)24-11-8-20-9-12-24)22-19(23(4)16(14)26)29-13(3)17(27)28-6-2;1-4-6-10-24-14-15(20-17(24)23-11-8-19-9-12-23)21-18(22(3)16(14)25)26-13-7-5-2;1-4-5-8-23-13-14(19-16(23)22-9-6-18-7-10-22)20-17(21(2)15(13)25)27-11-12(24)26-3;1-5-6-9-23-13-14(19-16(23)22-10-7-18-8-11-22)20-17(25-12(2)3)21(4)15(13)24;4*3-2(4,5)1(6)7/h13,20H,6,8-12H2,1-4H3;19H,8-13H2,1-3H3;18H,6-11H2,1-3H3;12,18H,7-11H2,1-4H3;4*(H,6,7)
• InChIKey: IWRLGELHAOGHLK-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 492.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 19
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1963.91
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynoxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-but-2-ynoxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate;tetrakis(2,2,2-trifluoroacetic acid) (CID 161461691) is 2-but-2-ynoxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-but-2-ynoxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-but-2-ynoxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCOc1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1C.CC#CCn1c(N2CCNCC2)nc2nc(OC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC(C)C(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCC(=O)OC)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 2-but-2-ynoxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is IWRLGELHAOGHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S.C18H22N6O2.C17H22N6O3S.C17H24N6O2.4C2HF3O2/c1-5-7-10-25-14-15(21-18(25)24-11-8-20-9-12-24)22-19(23(4)16(14)26)29-13(3)17(27)28-6-2;1-4-6-10-24-14-15(20-17(24)23-11-8-19-9-12-23)21-18(22(3)16(14)25)26-13-7-5-2;1-4-5-8-23-13-14(19-16(23)22-9-6-18-7-10-22)20-17(21(2)15(13)25)27-11-12(24)26-3;1-5-6-9-23-13-14(19-16(23)22-10-7-18-8-11-22)20-17(25-12(2)3)21(4)15(13)24;4*3-2(4,5)1(6)7/h13,20H,6,8-12H2,1-4H3;19H,8-13H2,1-3H3;18H,6-11H2,1-3H3;12,18H,7-11H2,1-4H3;4*(H,6,7).

What are the key properties of 2-but-2-ynoxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate;tetrakis(2,2,2-trifluoroacetic acid)?

2-but-2-ynoxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1963.91 g/mol, XLogP of 3.28, 19 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-2-ynoxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propan-2-yloxypurin-6-one;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161461691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).