tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid)

C100H128Cl3F6N27O21 — CID 159540168

About tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid)

tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159540168) has the molecular formula C100H128Cl3F6N27O21 and a molecular weight of 2264.64 g/mol. Its IUPAC name is tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159540168
• Molecular Formula: C100H128Cl3F6N27O21
• Molecular Weight: 2264.64 g/mol
• Exact Mass: 2261.87
• IUPAC Name: tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(OC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OC(C)C(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OC(CC)C(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)n(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)nc(Cl)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H29N5O4.C20H27N5O4.C19H25ClN6O3.C18H22Cl2N6O2.C18H23N5O4.2C2HF3O2/c1-5-8-14-26-16-17(22-20(26)25-12-10-9-11-13-25)23-21(24(4)18(16)27)30-15(6-2)19(28)29-7-3;1-5-7-13-25-15-16(21-19(25)24-11-9-8-10-12-24)22-20(23(4)17(15)26)29-14(3)18(27)28-6-2;1-6-7-8-26-13-14(21-16(20)23(5)15(13)27)22-17(26)24-9-11-25(12-10-24)18(28)29-19(2,3)4;1-5-6-7-26-12-13(19)21-15(20)22-14(12)23-16(26)24-8-10-25(11-9-24)17(27)28-18(2,3)4;1-4-5-11-23-13-14(19-17(23)22-9-7-6-8-10-22)20-18(21(3)15(13)24)27-12(2)16(25)26;2*3-2(4,5)1(6)7/h15H,6-7,9-14H2,1-4H3;14H,6,8-13H2,1-4H3;8-12H2,1-5H3;7-11H2,1-4H3;12H,6-11H2,1-3H3,(H,25,26);2*(H,6,7)
• InChIKey: DDFGEBKBMGAUMN-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 521.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 43
• Rotatable Bonds: 22
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2264.64
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid) (CID 159540168) is tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(OC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OC(C)C(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(OC(CC)C(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)n(C)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)nc(Cl)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DDFGEBKBMGAUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4.C20H27N5O4.C19H25ClN6O3.C18H22Cl2N6O2.C18H23N5O4.2C2HF3O2/c1-5-8-14-26-16-17(22-20(26)25-12-10-9-11-13-25)23-21(24(4)18(16)27)30-15(6-2)19(28)29-7-3;1-5-7-13-25-15-16(21-19(25)24-11-9-8-10-12-24)22-20(23(4)17(15)26)29-14(3)18(27)28-6-2;1-6-7-8-26-13-14(21-16(20)23(5)15(13)27)22-17(26)24-9-11-25(12-10-24)18(28)29-19(2,3)4;1-5-6-7-26-12-13(19)21-15(20)22-14(12)23-16(26)24-8-10-25(11-9-24)17(27)28-18(2,3)4;1-4-5-11-23-13-14(19-17(23)22-9-7-6-8-10-22)20-18(21(3)15(13)24)27-12(2)16(25)26;2*3-2(4,5)1(6)7/h15H,6-7,9-14H2,1-4H3;14H,6,8-13H2,1-4H3;8-12H2,1-5H3;7-11H2,1-4H3;12H,6-11H2,1-3H3,(H,25,26);2*(H,6,7).

What are the key properties of tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid)?

tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2264.64 g/mol, XLogP of 10.68, 22 rotatable bonds, 3 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2,6-dichloropurin-8-yl)piperazine-1-carboxylate;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159540168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).