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-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde)

C97H125Cl3F6N30O19 — CID 158198688

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-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde)

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-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde) (PubChem CID 158198688) has the molecular formula C97H125Cl3F6N30O19 and a molecular weight of 2235.60 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-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde).

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-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde)
• PubChem CID: 158198688
• Molecular Formula: C97H125Cl3F6N30O19
• Molecular Weight: 2235.60 g/mol
• Exact Mass: 2232.87
• 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-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde)
• SMILES: 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.CC#CCn1c(N2CCNCC2)nc2nc(OC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC(C)C(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC(CC)C(=O)OCC)n(C)c(=O)c21.O=CC(F)(F)F.O=CC(F)(F)F
• InChI: InChI=1S/C20H28N6O4.C19H25ClN6O3.C19H26N6O4.C18H22Cl2N6O2.C17H22N6O4.2C2HF3O/c1-5-8-11-26-15-16(22-19(26)25-12-9-21-10-13-25)23-20(24(4)17(15)27)30-14(6-2)18(28)29-7-3;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;1-5-7-10-25-14-15(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;1-5-6-7-26-12-13(19)21-15(20)22-14(12)23-16(26)24-8-10-25(11-9-24)17(27)28-18(2,3)4;1-4-5-8-23-12-13(19-16(23)22-9-6-18-7-10-22)20-17(21(3)14(12)24)27-11(2)15(25)26;2*3-2(4,5)1-6/h14,21H,6-7,9-13H2,1-4H3;8-12H2,1-5H3;13,20H,6,8-12H2,1-4H3;7-11H2,1-4H3;11,18H,6-10H2,1-3H3,(H,25,26);2*1H
• InChIKey: GAQVBGFRDDDKQY-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 517.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 46
• Rotatable Bonds: 22
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2235.60
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde)?

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-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde) (CID 158198688) 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-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde).

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-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde)?

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-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde) is 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.CC#CCn1c(N2CCNCC2)nc2nc(OC(C)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC(C)C(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(OC(CC)C(=O)OCC)n(C)c(=O)c21.O=CC(F)(F)F.O=CC(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-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde)?

The InChIKey is GAQVBGFRDDDKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4.C19H25ClN6O3.C19H26N6O4.C18H22Cl2N6O2.C17H22N6O4.2C2HF3O/c1-5-8-11-26-15-16(22-19(26)25-12-9-21-10-13-25)23-20(24(4)17(15)27)30-14(6-2)18(28)29-7-3;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;1-5-7-10-25-14-15(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;1-5-6-7-26-12-13(19)21-15(20)22-14(12)23-16(26)24-8-10-25(11-9-24)17(27)28-18(2,3)4;1-4-5-8-23-12-13(19-16(23)22-9-6-18-7-10-22)20-17(21(3)14(12)24)27-11(2)15(25)26;2*3-2(4,5)1-6/h14,21H,6-7,9-13H2,1-4H3;8-12H2,1-5H3;13,20H,6,8-12H2,1-4H3;7-11H2,1-4H3;11,18H,6-10H2,1-3H3,(H,25,26);2*1H.

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-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde)?

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-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde) has a molecular weight of 2235.60 g/mol, XLogP of 6.16, 22 rotatable bonds, 4 hydrogen bond donors, and 46 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-piperazin-1-ylpurin-2-yl)oxypropanoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate;bis(2,2,2-trifluoroacetaldehyde) is sourced from PubChem (CID 158198688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).