(1-acetylpiperidin-3-yl) 4-methylbenzenesulfonate;1-[3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]piperidin-1-yl]ethanone;3-bromo-6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione

C73H96BrN17O7S3 — CID 160932481

About (1-acetylpiperidin-3-yl) 4-methylbenzenesulfonate;1-[3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]piperidin-1-yl]ethanone;3-bromo-6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione

(1-acetylpiperidin-3-yl) 4-methylbenzenesulfonate;1-[3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]piperidin-1-yl]ethanone;3-bromo-6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione (PubChem CID 160932481) has the molecular formula C73H96BrN17O7S3 and a molecular weight of 1499.79 g/mol. Its IUPAC name is (1-acetylpiperidin-3-yl) 4-methylbenzenesulfonate;1-[3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]piperidin-1-yl]ethanone;3-bromo-6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione.

Molecular Properties

• Compound Name: (1-acetylpiperidin-3-yl) 4-methylbenzenesulfonate;1-[3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]piperidin-1-yl]ethanone;3-bromo-6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione
• PubChem CID: 160932481
• Molecular Formula: C73H96BrN17O7S3
• Molecular Weight: 1499.79 g/mol
• Exact Mass: 1497.60
• IUPAC Name: (1-acetylpiperidin-3-yl) 4-methylbenzenesulfonate;1-[3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]piperidin-1-yl]ethanone;3-bromo-6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione
• SMILES: CC(=O)N1CCCC(OS(=O)(=O)c2ccc(C)cc2)C1.CC(=O)N1CCCC(SC2=NCc3nc(N4CCC(C)(N)CC4)cnc32)C1.COc1ccc(Cn2[nH]c(=S)c3ncc(N4CCC(C)(C)CC4)nc32)cc1.COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(C)CC4)nc32)cc1
• InChI: InChI=1S/C20H24BrN5O.C20H25N5OS.C19H28N6OS.C14H19NO4S/c1-20(2)8-10-25(11-9-20)16-12-22-17-18(21)24-26(19(17)23-16)13-14-4-6-15(27-3)7-5-14;1-20(2)8-10-24(11-9-20)16-12-21-17-18(22-16)25(23-19(17)27)13-14-4-6-15(26-3)7-5-14;1-13(26)25-7-3-4-14(12-25)27-18-17-15(10-22-18)23-16(11-21-17)24-8-5-19(2,20)6-9-24;1-11-5-7-14(8-6-11)20(17,18)19-13-4-3-9-15(10-13)12(2)16/h4-7,12H,8-11,13H2,1-3H3;4-7,12H,8-11,13H2,1-3H3,(H,23,27);11,14H,3-10,12,20H2,1-2H3;5-8,13H,3-4,9-10H2,1-2H3
• InChIKey: STLDZYNUTSLEBX-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 266.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1499.79
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-3-yl) 4-methylbenzenesulfonate;1-[3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]piperidin-1-yl]ethanone;3-bromo-6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione?

The IUPAC name of (1-acetylpiperidin-3-yl) 4-methylbenzenesulfonate;1-[3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]piperidin-1-yl]ethanone;3-bromo-6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione (CID 160932481) is (1-acetylpiperidin-3-yl) 4-methylbenzenesulfonate;1-[3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]piperidin-1-yl]ethanone;3-bromo-6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione.

What is the SMILES notation for (1-acetylpiperidin-3-yl) 4-methylbenzenesulfonate;1-[3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]piperidin-1-yl]ethanone;3-bromo-6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione?

The canonical SMILES for (1-acetylpiperidin-3-yl) 4-methylbenzenesulfonate;1-[3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]piperidin-1-yl]ethanone;3-bromo-6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione is CC(=O)N1CCCC(OS(=O)(=O)c2ccc(C)cc2)C1.CC(=O)N1CCCC(SC2=NCc3nc(N4CCC(C)(N)CC4)cnc32)C1.COc1ccc(Cn2[nH]c(=S)c3ncc(N4CCC(C)(C)CC4)nc32)cc1.COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(C)CC4)nc32)cc1.

What is the InChIKey of (1-acetylpiperidin-3-yl) 4-methylbenzenesulfonate;1-[3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]piperidin-1-yl]ethanone;3-bromo-6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione?

The InChIKey is STLDZYNUTSLEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O.C20H25N5OS.C19H28N6OS.C14H19NO4S/c1-20(2)8-10-25(11-9-20)16-12-22-17-18(21)24-26(19(17)23-16)13-14-4-6-15(27-3)7-5-14;1-20(2)8-10-24(11-9-20)16-12-21-17-18(22-16)25(23-19(17)27)13-14-4-6-15(26-3)7-5-14;1-13(26)25-7-3-4-14(12-25)27-18-17-15(10-22-18)23-16(11-21-17)24-8-5-19(2,20)6-9-24;1-11-5-7-14(8-6-11)20(17,18)19-13-4-3-9-15(10-13)12(2)16/h4-7,12H,8-11,13H2,1-3H3;4-7,12H,8-11,13H2,1-3H3,(H,23,27);11,14H,3-10,12,20H2,1-2H3;5-8,13H,3-4,9-10H2,1-2H3.

What are the key properties of (1-acetylpiperidin-3-yl) 4-methylbenzenesulfonate;1-[3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]piperidin-1-yl]ethanone;3-bromo-6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione?

(1-acetylpiperidin-3-yl) 4-methylbenzenesulfonate;1-[3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]piperidin-1-yl]ethanone;3-bromo-6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione has a molecular weight of 1499.79 g/mol, XLogP of 11.95, 13 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1-acetylpiperidin-3-yl) 4-methylbenzenesulfonate;1-[3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]piperidin-1-yl]ethanone;3-bromo-6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine;6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione is sourced from PubChem (CID 160932481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).