2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)

C88H110F12N24O18 — CID 157225716

About 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)

2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 157225716) has the molecular formula C88H110F12N24O18 and a molecular weight of 2019.97 g/mol. Its IUPAC name is 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157225716
• Molecular Formula: C88H110F12N24O18
• Molecular Weight: 2019.97 g/mol
• Exact Mass: 2018.82
• IUPAC Name: 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(OC(C(=O)OC)c3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC(C)CC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC3CCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC3CCCCC3)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/C23H26N6O4.C20H28N6O2.C19H26N6O2.C18H26N6O2.4C2HF3O2/c1-4-5-13-29-17-19(25-22(29)28-14-11-24-12-15-28)26-23(27(2)20(17)30)33-18(21(31)32-3)16-9-7-6-8-10-16;1-3-4-12-26-16-17(22-19(26)25-13-10-21-11-14-25)23-20(24(2)18(16)27)28-15-8-6-5-7-9-15;1-3-4-11-25-15-16(21-18(25)24-12-9-20-10-13-24)22-19(23(2)17(15)26)27-14-7-5-6-8-14;1-5-7-10-24-14-15(20-17(24)23-11-8-19-9-12-23)21-18(22(4)16(14)25)26-13(3)6-2;4*3-2(4,5)1(6)7/h6-10,18,24H,11-15H2,1-3H3;15,21H,5-14H2,1-2H3;14,20H,5-13H2,1-2H3;13,19H,6,8-12H2,1-4H3;4*(H,6,7)
• InChIKey: OARYXAXEKLTBJD-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 484.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 19
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2019.97
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid) (CID 157225716) is 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(OC(C(=O)OC)c3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC(C)CC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC3CCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC3CCCCC3)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-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is OARYXAXEKLTBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4.C20H28N6O2.C19H26N6O2.C18H26N6O2.4C2HF3O2/c1-4-5-13-29-17-19(25-22(29)28-14-11-24-12-15-28)26-23(27(2)20(17)30)33-18(21(31)32-3)16-9-7-6-8-10-16;1-3-4-12-26-16-17(22-19(26)25-13-10-21-11-14-25)23-20(24(2)18(16)27)28-15-8-6-5-7-9-15;1-3-4-11-25-15-16(21-18(25)24-12-9-20-10-13-24)22-19(23(2)17(15)26)27-14-7-5-6-8-14;1-5-7-10-24-14-15(20-17(24)23-11-8-19-9-12-23)21-18(22(4)16(14)25)26-13(3)6-2;4*3-2(4,5)1(6)7/h6-10,18,24H,11-15H2,1-3H3;15,21H,5-14H2,1-2H3;14,20H,5-13H2,1-2H3;13,19H,6,8-12H2,1-4H3;4*(H,6,7).

What are the key properties of 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)?

2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2019.97 g/mol, XLogP of 6.29, 19 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperazin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157225716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).