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

C78H102F12N26O13S — CID 161013649

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

8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 161013649) has the molecular formula C78H102F12N26O13S and a molecular weight of 1871.89 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161013649
• Molecular Formula: C78H102F12N26O13S
• Molecular Weight: 1871.89 g/mol
• Exact Mass: 1870.76
• IUPAC Name: 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2nc(N(CC)CC)n(C)c(=O)c21.CC#CCn1c(N2CCCC(N)C2)nc2nc(OC)n(C)c(=O)c21.CC#CCn1c(N2CCCC(N)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(N)C3)n(CC#CC)c2c(=O)n1C
• InChI: InChI=1S/C19H29N7O.C19H28N6OS.C16H19N7O.C16H22N6O2.4C2HF3O2/c1-5-8-12-26-15-16(22-19(26)25-11-9-10-14(20)13-25)21-18(23(4)17(15)27)24(6-2)7-3;1-6-7-11-25-14-15(21-17(25)24-10-8-9-13(20)12-24)22-18(23(5)16(14)26)27-19(2,3)4;1-4-5-9-23-12-13(19-15(18-2)21(3)14(12)24)20-16(23)22-8-6-7-11(17)10-22;1-4-5-9-22-12-13(19-16(24-3)20(2)14(12)23)18-15(22)21-8-6-7-11(17)10-21;4*3-2(4,5)1(6)7/h14H,6-7,9-13,20H2,1-4H3;13H,8-12,20H2,1-5H3;11H,6-10,17H2,1,3H3;11H,6-10,17H2,1-3H3;4*(H,6,7)
• InChIKey: SBDHMKXFLHLZNA-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 493.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 13
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1871.89
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

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

The IUPAC name of 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 161013649) is 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

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

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

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

The InChIKey is SBDHMKXFLHLZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O.C19H28N6OS.C16H19N7O.C16H22N6O2.4C2HF3O2/c1-5-8-12-26-15-16(22-19(26)25-11-9-10-14(20)13-25)21-18(23(4)17(15)27)24(6-2)7-3;1-6-7-11-25-14-15(21-17(25)24-10-8-9-13(20)12-24)22-18(23(5)16(14)26)27-19(2,3)4;1-4-5-9-23-12-13(19-15(18-2)21(3)14(12)24)20-16(23)22-8-6-7-11(17)10-22;1-4-5-9-22-12-13(19-16(24-3)20(2)14(12)23)18-15(22)21-8-6-7-11(17)10-21;4*3-2(4,5)1(6)7/h14H,6-7,9-13,20H2,1-4H3;13H,8-12,20H2,1-5H3;11H,6-10,17H2,1,3H3;11H,6-10,17H2,1-3H3;4*(H,6,7).

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

8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1871.89 g/mol, XLogP of 6.15, 13 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1-methylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161013649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).