2-tert-butylsulfanyl-7-but-2-ynyl-8-piperidin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperidin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperidin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperidin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

C79H90F12N22O14S2 — CID 161193779

About 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperidin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperidin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperidin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperidin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

2-tert-butylsulfanyl-7-but-2-ynyl-8-piperidin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperidin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperidin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperidin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 161193779) has the molecular formula C79H90F12N22O14S2 and a molecular weight of 1863.84 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperidin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperidin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperidin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperidin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperidin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperidin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperidin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperidin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161193779
• Molecular Formula: C79H90F12N22O14S2
• Molecular Weight: 1863.84 g/mol
• Exact Mass: 1862.63
• IUPAC Name: 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperidin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperidin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperidin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperidin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(N)=O)[nH]c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC(C)(C)C)[nH]c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC(C)C)[nH]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(N3CCCCC3)n(CC#CC)c2c(=O)[nH]1
• InChI: InChI=1S/C21H22N6O3.C18H25N5OS.C17H23N5OS.C15H16N6O.4C2HF3O2/c1-2-3-13-27-16-18(24-21(27)26-11-7-4-8-12-26)23-20(25-19(16)29)30-15-10-6-5-9-14(15)17(22)28;1-5-6-12-23-13-14(20-17(23)22-10-8-7-9-11-22)19-16(21-15(13)24)25-18(2,3)4;1-4-5-11-22-13-14(18-16(20-15(13)23)24-12(2)3)19-17(22)21-9-7-6-8-10-21;1-3-4-10-21-11-12(17-14(16-2)19-13(11)22)18-15(21)20-8-6-5-7-9-20;4*3-2(4,5)1(6)7/h5-6,9-10H,4,7-8,11-13H2,1H3,(H2,22,28)(H,23,25,29);7-12H2,1-4H3,(H,19,21,24);12H,6-11H2,1-3H3,(H,18,20,23);5-10H2,1H3,(H,17,19,22);4*(H,6,7)
• InChIKey: NPXFPEZDOXVYFL-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 473.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1863.84
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

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-8-piperidin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperidin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperidin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperidin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperidin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperidin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperidin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperidin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 161193779) is 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperidin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperidin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperidin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperidin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperidin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperidin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperidin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperidin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperidin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperidin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperidin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperidin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(N)=O)[nH]c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC(C)(C)C)[nH]c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC(C)C)[nH]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(N3CCCCC3)n(CC#CC)c2c(=O)[nH]1.

What is the InChIKey of 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperidin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperidin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperidin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperidin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is NPXFPEZDOXVYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3.C18H25N5OS.C17H23N5OS.C15H16N6O.4C2HF3O2/c1-2-3-13-27-16-18(24-21(27)26-11-7-4-8-12-26)23-20(25-19(16)29)30-15-10-6-5-9-14(15)17(22)28;1-5-6-12-23-13-14(20-17(23)22-10-8-7-9-11-22)19-16(21-15(13)24)25-18(2,3)4;1-4-5-11-22-13-14(18-16(20-15(13)23)24-12(2)3)19-17(22)21-9-7-6-8-10-21;1-3-4-10-21-11-12(17-14(16-2)19-13(11)22)18-15(21)20-8-6-5-7-9-20;4*3-2(4,5)1(6)7/h5-6,9-10H,4,7-8,11-13H2,1H3,(H2,22,28)(H,23,25,29);7-12H2,1-4H3,(H,19,21,24);12H,6-11H2,1-3H3,(H,18,20,23);5-10H2,1H3,(H,17,19,22);4*(H,6,7).

What are the key properties of 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperidin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperidin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperidin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperidin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

2-tert-butylsulfanyl-7-but-2-ynyl-8-piperidin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperidin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperidin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperidin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1863.84 g/mol, XLogP of 11.90, 14 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperidin-1-yl-1H-purin-6-one;7-but-2-ynyl-2-isocyano-8-piperidin-1-yl-1H-purin-6-one;2-[(7-but-2-ynyl-6-oxo-8-piperidin-1-yl-1H-purin-2-yl)oxy]benzamide;7-but-2-ynyl-8-piperidin-1-yl-2-propan-2-ylsulfanyl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161193779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).