1,7-bis(but-2-ynyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-ethyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)

C75H87F12N25O16 — CID 159872875

About 1,7-bis(but-2-ynyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-ethyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)

1,7-bis(but-2-ynyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-ethyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159872875) has the molecular formula C75H87F12N25O16 and a molecular weight of 1822.66 g/mol. Its IUPAC name is 1,7-bis(but-2-ynyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-ethyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1,7-bis(but-2-ynyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-ethyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159872875
• Molecular Formula: C75H87F12N25O16
• Molecular Weight: 1822.66 g/mol
• Exact Mass: 1821.66
• IUPAC Name: 1,7-bis(but-2-ynyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-ethyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: C#CCn1c(=O)c2c(nc(N3CCNCC3)n2CC#CC)n(C)c1=O.CC#CCn1c(=O)c2c(nc(N3CCNCC3)n2CC#CC)n(C)c1=O.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CC#N)c(=O)n2C.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CC)c(=O)n2C.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/C18H22N6O2.C17H20N6O2.C16H19N7O2.C16H22N6O2.4C2HF3O2/c1-4-6-10-23-14-15(20-17(23)22-12-8-19-9-13-22)21(3)18(26)24(16(14)25)11-7-5-2;1-4-6-10-22-13-14(19-16(22)21-11-7-18-8-12-21)20(3)17(25)23(9-5-2)15(13)24;1-3-4-8-22-12-13(19-15(22)21-10-6-18-7-11-21)20(2)16(25)23(9-5-17)14(12)24;1-4-6-9-22-12-13(18-15(22)20-10-7-17-8-11-20)19(3)16(24)21(5-2)14(12)23;4*3-2(4,5)1(6)7/h19H,8-13H2,1-3H3;2,18H,7-12H2,1,3H3;18H,6-11H2,1-2H3;17H,5,7-11H2,1-3H3;4*(H,6,7)
• InChIKey: VJBNUKRPZHCEFW-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 481.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 12
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1822.66
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(but-2-ynyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-ethyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1,7-bis(but-2-ynyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-ethyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid) (CID 159872875) is 1,7-bis(but-2-ynyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-ethyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1,7-bis(but-2-ynyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-ethyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1,7-bis(but-2-ynyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-ethyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid) is C#CCn1c(=O)c2c(nc(N3CCNCC3)n2CC#CC)n(C)c1=O.CC#CCn1c(=O)c2c(nc(N3CCNCC3)n2CC#CC)n(C)c1=O.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CC#N)c(=O)n2C.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CC)c(=O)n2C.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 1,7-bis(but-2-ynyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-ethyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is VJBNUKRPZHCEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2.C17H20N6O2.C16H19N7O2.C16H22N6O2.4C2HF3O2/c1-4-6-10-23-14-15(20-17(23)22-12-8-19-9-13-22)21(3)18(26)24(16(14)25)11-7-5-2;1-4-6-10-22-13-14(19-16(22)21-11-7-18-8-12-21)20(3)17(25)23(9-5-2)15(13)24;1-3-4-8-22-12-13(19-15(22)21-10-6-18-7-11-21)20(2)16(25)23(9-5-17)14(12)24;1-4-6-9-22-12-13(18-15(22)20-10-7-17-8-11-20)19(3)16(24)21(5-2)14(12)23;4*3-2(4,5)1(6)7/h19H,8-13H2,1-3H3;2,18H,7-12H2,1,3H3;18H,6-11H2,1-2H3;17H,5,7-11H2,1-3H3;4*(H,6,7).

What are the key properties of 1,7-bis(but-2-ynyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-ethyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)?

1,7-bis(but-2-ynyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-ethyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1822.66 g/mol, XLogP of -0.95, 12 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7-bis(but-2-ynyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-ethyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)acetonitrile;7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159872875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).