7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)

C106H123F15N34O19S2 — CID 158160115

About 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 158160115) has the molecular formula C106H123F15N34O19S2 and a molecular weight of 2526.47 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158160115
• Molecular Formula: C106H123F15N34O19S2
• Molecular Weight: 2526.47 g/mol
• Exact Mass: 2524.89
• IUPAC Name: 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(N(C)C(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCSCC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC(C)(C)C(=O)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.O=C(O)C(F)(F)F.[C-]#[N+]c1ccc(Oc2nc3nc(N4CCNCC4)n(CC#CC)c3c(=O)n2C)cc1.[C-]#[N+]c1cccc(Oc2nc3nc(N4CCNCC4)n(CC#CC)c3c(=O)n2C)c1
• InChI: InChI=1S/2C21H21N7O2.C18H25N7OS.C18H27N7O.C18H24N6O3S.5C2HF3O2/c1-4-5-12-28-17-18(24-20(28)27-13-10-23-11-14-27)25-21(26(3)19(17)29)30-16-8-6-15(22-2)7-9-16;1-4-5-11-28-17-18(24-20(28)27-12-9-23-10-13-27)25-21(26(3)19(17)29)30-16-8-6-7-15(14-16)22-2;1-3-4-7-25-14-15(21-18(25)23-8-5-19-6-9-23)20-17(22(2)16(14)26)24-10-12-27-13-11-24;1-6-7-10-25-14-15(21-18(25)24-11-8-19-9-12-24)20-17(22(4)13(2)3)23(5)16(14)26;1-5-6-9-24-12-13(20-16(24)23-10-7-19-8-11-23)21-17(22(4)14(12)25)28-18(2,3)15(26)27;5*3-2(4,5)1(6)7/h6-9,23H,10-14H2,1,3H3;6-8,14,23H,9-13H2,1,3H3;19H,5-13H2,1-2H3;13,19H,8-12H2,1-5H3;19H,7-11H2,1-4H3,(H,26,27);5*(H,6,7)
• InChIKey: ICJZBFZZKGJERI-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 597.36 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 47
• Rotatable Bonds: 20
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2526.47
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) (CID 158160115) is 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(N(C)C(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCSCC3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC(C)(C)C(=O)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.O=C(O)C(F)(F)F.[C-]#[N+]c1ccc(Oc2nc3nc(N4CCNCC4)n(CC#CC)c3c(=O)n2C)cc1.[C-]#[N+]c1cccc(Oc2nc3nc(N4CCNCC4)n(CC#CC)c3c(=O)n2C)c1.

What is the InChIKey of 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is ICJZBFZZKGJERI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21N7O2.C18H25N7OS.C18H27N7O.C18H24N6O3S.5C2HF3O2/c1-4-5-12-28-17-18(24-20(28)27-13-10-23-11-14-27)25-21(26(3)19(17)29)30-16-8-6-15(22-2)7-9-16;1-4-5-11-28-17-18(24-20(28)27-12-9-23-10-13-27)25-21(26(3)19(17)29)30-16-8-6-7-15(14-16)22-2;1-3-4-7-25-14-15(21-18(25)23-8-5-19-6-9-23)20-17(22(2)16(14)26)24-10-12-27-13-11-24;1-6-7-10-25-14-15(21-18(25)24-11-8-19-9-12-24)20-17(22(4)13(2)3)23(5)16(14)26;1-5-6-9-24-12-13(20-16(24)23-10-7-19-8-11-23)21-17(22(4)14(12)25)28-18(2,3)15(26)27;5*3-2(4,5)1(6)7/h6-9,23H,10-14H2,1,3H3;6-8,14,23H,9-13H2,1,3H3;19H,5-13H2,1-2H3;13,19H,8-12H2,1-5H3;19H,7-11H2,1-4H3,(H,26,27);5*(H,6,7).

What are the key properties of 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2526.47 g/mol, XLogP of 8.02, 20 rotatable bonds, 11 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158160115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).