2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

C82H106F12N22O13S — CID 160907586

About 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 160907586) has the molecular formula C82H106F12N22O13S and a molecular weight of 1867.93 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160907586
• Molecular Formula: C82H106F12N22O13S
• Molecular Weight: 1867.93 g/mol
• Exact Mass: 1866.78
• IUPAC Name: 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCC(C)C2)nc2nc(N(CC)CC)n(C)c(=O)c21.CC#CCn1c(N2CCCC(C)C2)nc2nc(OC)n(C)c(=O)c21.CC#CCn1c(N2CCCC(C)C2)nc2nc(SC(C)(C)C)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.[C-]#[N+]c1nc2nc(N3CCCC(C)C3)n(CC#CC)c2c(=O)n1C
• InChI: InChI=1S/C20H30N6O.C20H29N5OS.C17H20N6O.C17H23N5O2.4C2HF3O2/c1-6-9-13-26-16-17(22-20(26)25-12-10-11-15(4)14-25)21-19(23(5)18(16)27)24(7-2)8-3;1-7-8-12-25-15-16(21-18(25)24-11-9-10-14(2)13-24)22-19(23(6)17(15)26)27-20(3,4)5;1-5-6-10-23-13-14(19-16(18-3)21(4)15(13)24)20-17(23)22-9-7-8-12(2)11-22;1-5-6-10-22-13-14(19-17(24-4)20(3)15(13)23)18-16(22)21-9-7-8-12(2)11-21;4*3-2(4,5)1(6)7/h15H,7-8,10-14H2,1-5H3;14H,9-13H2,1-6H3;12H,7-11H2,1-2,4H3;12H,7-11H2,1-4H3;4*(H,6,7)
• InChIKey: IGXXKGABPWSQRA-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 389.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1867.93
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

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 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 160907586) is 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCC(C)C2)nc2nc(N(CC)CC)n(C)c(=O)c21.CC#CCn1c(N2CCCC(C)C2)nc2nc(OC)n(C)c(=O)c21.CC#CCn1c(N2CCCC(C)C2)nc2nc(SC(C)(C)C)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.[C-]#[N+]c1nc2nc(N3CCCC(C)C3)n(CC#CC)c2c(=O)n1C.

What is the InChIKey of 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is IGXXKGABPWSQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.C20H29N5OS.C17H20N6O.C17H23N5O2.4C2HF3O2/c1-6-9-13-26-16-17(22-20(26)25-12-10-11-15(4)14-25)21-19(23(5)18(16)27)24(7-2)8-3;1-7-8-12-25-15-16(21-18(25)24-11-9-10-14(2)13-24)22-19(23(6)17(15)26)27-20(3,4)5;1-5-6-10-23-13-14(19-16(18-3)21(4)15(13)24)20-17(23)22-9-7-8-12(2)11-22;1-5-6-10-22-13-14(19-17(24-4)20(3)15(13)23)18-16(22)21-9-7-8-12(2)11-21;4*3-2(4,5)1(6)7/h15H,7-8,10-14H2,1-5H3;14H,9-13H2,1-6H3;12H,7-11H2,1-2,4H3;12H,7-11H2,1-4H3;4*(H,6,7).

What are the key properties of 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1867.93 g/mol, XLogP of 11.39, 13 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160907586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).