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;2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate

C68H88BrN15O5S2 — CID 159869272

About 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;2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate

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;2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate (PubChem CID 159869272) has the molecular formula C68H88BrN15O5S2 and a molecular weight of 1339.59 g/mol. Its IUPAC name is 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;2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate.

Molecular Properties

• Compound Name: 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;2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate
• PubChem CID: 159869272
• Molecular Formula: C68H88BrN15O5S2
• Molecular Weight: 1339.59 g/mol
• Exact Mass: 1337.57
• IUPAC Name: 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;2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate
• SMILES: CCC(CC)COC(=O)CSc1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(C)CC3)cnc12.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/C28H39N5O3S.C20H24BrN5O.C20H25N5OS/c1-6-20(7-2)18-36-24(34)19-37-27-25-26(33(31-27)17-21-8-10-22(35-5)11-9-21)30-23(16-29-25)32-14-12-28(3,4)13-15-32;1-20(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/h8-11,16,20H,6-7,12-15,17-19H2,1-5H3;4-7,12H,8-11,13H2,1-3H3;4-7,12H,8-11,13H2,1-3H3,(H,23,27)
• InChIKey: NSCYZMHDFKTITC-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 197.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.59
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate?

The IUPAC name of 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;2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate (CID 159869272) is 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;2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate.

What is the SMILES notation for 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;2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate?

The canonical SMILES for 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;2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate is CCC(CC)COC(=O)CSc1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(C)CC3)cnc12.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 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;2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate?

The InChIKey is NSCYZMHDFKTITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3S.C20H24BrN5O.C20H25N5OS/c1-6-20(7-2)18-36-24(34)19-37-27-25-26(33(31-27)17-21-8-10-22(35-5)11-9-21)30-23(16-29-25)32-14-12-28(3,4)13-15-32;1-20(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/h8-11,16,20H,6-7,12-15,17-19H2,1-5H3;4-7,12H,8-11,13H2,1-3H3;4-7,12H,8-11,13H2,1-3H3,(H,23,27).

What are the key properties of 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;2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate?

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;2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate has a molecular weight of 1339.59 g/mol, XLogP of 14.03, 19 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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;2-ethylbutyl 2-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylacetate is sourced from PubChem (CID 159869272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).