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

C111H128F15N29O19S2 — CID 158623081

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

7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 158623081) has the molecular formula C111H128F15N29O19S2 and a molecular weight of 2521.53 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-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-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158623081
• Molecular Formula: C111H128F15N29O19S2
• Molecular Weight: 2521.53 g/mol
• Exact Mass: 2519.91
• IUPAC Name: 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(N(C)C(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N3CCSCC3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)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(N4CCCCC4)n(CC#CC)c3c(=O)n2C)cc1.[C-]#[N+]c1cccc(Oc2nc3nc(N4CCCCC4)n(CC#CC)c3c(=O)n2C)c1
• InChI: InChI=1S/2C22H22N6O2.C19H26N6OS.C19H28N6O.C19H25N5O3S.5C2HF3O2/c1-4-5-15-28-18-19(24-21(28)27-13-7-6-8-14-27)25-22(26(3)20(18)29)30-17-11-9-16(23-2)10-12-17;1-4-5-14-28-18-19(24-21(28)27-12-7-6-8-13-27)25-22(26(3)20(18)29)30-17-11-9-10-16(15-17)23-2;1-3-4-10-25-15-16(21-19(25)23-8-6-5-7-9-23)20-18(22(2)17(15)26)24-11-13-27-14-12-24;1-6-7-13-25-15-16(21-19(25)24-11-9-8-10-12-24)20-18(22(4)14(2)3)23(5)17(15)26;1-5-6-12-24-13-14(20-17(24)23-10-8-7-9-11-23)21-18(22(4)15(13)25)28-19(2,3)16(26)27;5*3-2(4,5)1(6)7/h9-12H,6-8,13-15H2,1,3H3;9-11,15H,6-8,12-14H2,1,3H3;5-14H2,1-2H3;14H,8-13H2,1-5H3;7-12H2,1-4H3,(H,26,27);5*(H,6,7)
• InChIKey: CWFJWHXMZWOHAE-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 537.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 20
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2521.53
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

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-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-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-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) (CID 158623081) is 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-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-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-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-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(N(C)C(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N3CCSCC3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)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(N4CCCCC4)n(CC#CC)c3c(=O)n2C)cc1.[C-]#[N+]c1cccc(Oc2nc3nc(N4CCCCC4)n(CC#CC)c3c(=O)n2C)c1.

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

The InChIKey is CWFJWHXMZWOHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22N6O2.C19H26N6OS.C19H28N6O.C19H25N5O3S.5C2HF3O2/c1-4-5-15-28-18-19(24-21(28)27-13-7-6-8-14-27)25-22(26(3)20(18)29)30-17-11-9-16(23-2)10-12-17;1-4-5-14-28-18-19(24-21(28)27-12-7-6-8-13-27)25-22(26(3)20(18)29)30-17-11-9-10-16(15-17)23-2;1-3-4-10-25-15-16(21-19(25)23-8-6-5-7-9-23)20-18(22(2)17(15)26)24-11-13-27-14-12-24;1-6-7-13-25-15-16(21-19(25)24-11-9-8-10-12-24)20-18(22(4)14(2)3)23(5)17(15)26;1-5-6-12-24-13-14(20-17(24)23-10-8-7-9-11-23)21-18(22(4)15(13)25)28-19(2,3)16(26)27;5*3-2(4,5)1(6)7/h9-12H,6-8,13-15H2,1,3H3;9-11,15H,6-8,12-14H2,1,3H3;5-14H2,1-2H3;14H,8-13H2,1-5H3;7-12H2,1-4H3,(H,26,27);5*(H,6,7).

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

7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2521.53 g/mol, XLogP of 15.92, 20 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[methyl(propan-2-yl)amino]-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanyl-2-methylpropanoic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158623081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).