2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)

C111H140F12N26O22 — CID 159697524

About 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)

2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159697524) has the molecular formula C111H140F12N26O22 and a molecular weight of 2418.48 g/mol. Its IUPAC name is 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-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-piperidin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159697524
• Molecular Formula: C111H140F12N26O22
• Molecular Weight: 2418.48 g/mol
• Exact Mass: 2417.04
• IUPAC Name: 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(OC(C(=O)OC)c3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OC(C)CC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OC3CCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OC3CCCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2[nH]c(=O)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/C24H27N5O4.C21H29N5O2.C20H27N5O2.C19H26N6O4.C19H27N5O2.4C2HF3O2/c1-4-5-16-29-18-20(25-23(29)28-14-10-7-11-15-28)26-24(27(2)21(18)30)33-19(22(31)32-3)17-12-8-6-9-13-17;1-3-4-15-26-17-18(22-20(26)25-13-9-6-10-14-25)23-21(24(2)19(17)27)28-16-11-7-5-8-12-16;1-3-4-14-25-16-17(21-19(25)24-12-8-5-9-13-24)22-20(23(2)18(16)26)27-15-10-6-7-11-15;1-6-7-8-25-13-14(21-17(27)22(5)15(13)26)20-16(25)23-9-11-24(12-10-23)18(28)29-19(2,3)4;1-5-7-13-24-15-16(20-18(24)23-11-9-8-10-12-23)21-19(22(4)17(15)25)26-14(3)6-2;4*3-2(4,5)1(6)7/h6,8-9,12-13,19H,7,10-11,14-16H2,1-3H3;16H,5-15H2,1-2H3;15H,5-14H2,1-2H3;8-12H2,1-5H3,(H,21,27);14H,6,8-13H2,1-4H3;4*(H,6,7)
• InChIKey: FCTTWLBTIVYEFN-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 541.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 21
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2418.48
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

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-piperidin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-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-piperidin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid) (CID 159697524) is 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-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-piperidin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-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-piperidin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(OC(C(=O)OC)c3ccccc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OC(C)CC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OC3CCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OC3CCCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2[nH]c(=O)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-piperidin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is FCTTWLBTIVYEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4.C21H29N5O2.C20H27N5O2.C19H26N6O4.C19H27N5O2.4C2HF3O2/c1-4-5-16-29-18-20(25-23(29)28-14-10-7-11-15-28)26-24(27(2)21(18)30)33-19(22(31)32-3)17-12-8-6-9-13-17;1-3-4-15-26-17-18(22-20(26)25-13-9-6-10-14-25)23-21(24(2)19(17)27)28-16-11-7-5-8-12-16;1-3-4-14-25-16-17(21-19(25)24-12-8-5-9-13-24)22-20(23(2)18(16)26)27-15-10-6-7-11-15;1-6-7-8-25-13-14(21-17(27)22(5)15(13)26)20-16(25)23-9-11-24(12-10-23)18(28)29-19(2,3)4;1-5-7-13-24-15-16(20-18(24)23-11-9-8-10-12-23)21-19(22(4)17(15)25)26-14(3)6-2;4*3-2(4,5)1(6)7/h6,8-9,12-13,19H,7,10-11,14-16H2,1-3H3;16H,5-15H2,1-2H3;15H,5-14H2,1-2H3;8-12H2,1-5H3,(H,21,27);14H,6,8-13H2,1-4H3;4*(H,6,7).

What are the key properties of 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid)?

2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2418.48 g/mol, XLogP of 13.11, 21 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-cyclohexyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-cyclopentyloxy-1-methyl-8-piperidin-1-ylpurin-6-one;methyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-2-phenylacetate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159697524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).