7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)

C101H123F15N26O16S5 — CID 160787013

About 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 160787013) has the molecular formula C101H123F15N26O16S5 and a molecular weight of 2402.57 g/mol. Its IUPAC name is 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160787013
• Molecular Formula: C101H123F15N26O16S5
• Molecular Weight: 2402.57 g/mol
• Exact Mass: 2400.80
• IUPAC Name: 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(SC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC3CCCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCCO)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccccn3)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
• InChI: InChI=1S/C21H29N5OS.C20H22N6OS.C17H23N5O2S.C17H23N5OS.C16H21N5OS.5C2HF3O2/c1-3-4-15-26-17-18(22-20(26)25-13-9-6-10-14-25)23-21(24(2)19(17)27)28-16-11-7-5-8-12-16;1-3-4-14-26-16-17(22-19(26)25-12-8-5-9-13-25)23-20(24(2)18(16)27)28-15-10-6-7-11-21-15;1-3-4-10-22-13-14(18-16(22)21-8-6-5-7-9-21)19-17(25-12-11-23)20(2)15(13)24;1-4-6-12-22-13-14(18-16(22)21-10-8-7-9-11-21)19-17(24-5-2)20(3)15(13)23;1-4-5-11-21-12-13(18-16(23-3)19(2)14(12)22)17-15(21)20-9-7-6-8-10-20;5*3-2(4,5)1(6)7/h16H,5-15H2,1-2H3;6-7,10-11H,5,8-9,12-14H2,1-2H3;23H,5-12H2,1-2H3;5,7-12H2,1-3H3;6-11H2,1-3H3;5*(H,6,7)
• InChIKey: LDFCMPNKVAEFCE-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 499.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 20
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2402.57
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) (CID 160787013) is 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(SC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC3CCCCC3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCCO)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccccn3)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.

What is the InChIKey of 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is LDFCMPNKVAEFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS.C20H22N6OS.C17H23N5O2S.C17H23N5OS.C16H21N5OS.5C2HF3O2/c1-3-4-15-26-17-18(22-20(26)25-13-9-6-10-14-25)23-21(24(2)19(17)27)28-16-11-7-5-8-12-16;1-3-4-14-26-16-17(22-19(26)25-12-8-5-9-13-25)23-20(24(2)18(16)27)28-15-10-6-7-11-21-15;1-3-4-10-22-13-14(18-16(22)21-8-6-5-7-9-21)19-17(25-12-11-23)20(2)15(13)24;1-4-6-12-22-13-14(18-16(22)21-10-8-7-9-11-21)19-17(24-5-2)20(3)15(13)23;1-4-5-11-21-12-13(18-16(23-3)19(2)14(12)22)17-15(21)20-9-7-6-8-10-20;5*3-2(4,5)1(6)7/h16H,5-15H2,1-2H3;6-7,10-11H,5,8-9,12-14H2,1-2H3;23H,5-12H2,1-2H3;5,7-12H2,1-3H3;6-11H2,1-3H3;5*(H,6,7).

What are the key properties of 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2402.57 g/mol, XLogP of 14.77, 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-cyclohexylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160787013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).