6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione;4-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylquinazoline;4-methyl-1-(7-quinazolin-4-ylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-amine

C68H75N19O2S3 — CID 160805318

About 6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione;4-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylquinazoline;4-methyl-1-(7-quinazolin-4-ylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-amine

6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione;4-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylquinazoline;4-methyl-1-(7-quinazolin-4-ylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-amine (PubChem CID 160805318) has the molecular formula C68H75N19O2S3 and a molecular weight of 1286.68 g/mol. Its IUPAC name is 6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione;4-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylquinazoline;4-methyl-1-(7-quinazolin-4-ylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-amine.

Molecular Properties

• Compound Name: 6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione;4-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylquinazoline;4-methyl-1-(7-quinazolin-4-ylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-amine
• PubChem CID: 160805318
• Molecular Formula: C68H75N19O2S3
• Molecular Weight: 1286.68 g/mol
• Exact Mass: 1285.55
• IUPAC Name: 6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione;4-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylquinazoline;4-methyl-1-(7-quinazolin-4-ylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-amine
• SMILES: CC1(N)CCN(c2cnc3c(n2)CN=C3Sc2ncnc3ccccc23)CC1.COc1ccc(Cn2[nH]c(=S)c3ncc(N4CCC(C)(C)CC4)nc32)cc1.COc1ccc(Cn2nc(Sc3ncnc4ccccc34)c3ncc(N4CCC(C)(C)CC4)nc32)cc1
• InChI: InChI=1S/C28H29N7OS.C20H21N7S.C20H25N5OS/c1-28(2)12-14-34(15-13-28)23-16-29-24-25(32-23)35(17-19-8-10-20(36-3)11-9-19)33-27(24)37-26-21-6-4-5-7-22(21)30-18-31-26;1-20(21)6-8-27(9-7-20)16-11-22-17-15(26-16)10-23-19(17)28-18-13-4-2-3-5-14(13)24-12-25-18;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/h4-11,16,18H,12-15,17H2,1-3H3;2-5,11-12H,6-10,21H2,1H3;4-7,12H,8-11,13H2,1-3H3,(H,23,27)
• InChIKey: SDPNEUBGLMQRNR-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 234.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.68
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione;4-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylquinazoline;4-methyl-1-(7-quinazolin-4-ylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-amine?

The IUPAC name of 6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione;4-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylquinazoline;4-methyl-1-(7-quinazolin-4-ylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-amine (CID 160805318) is 6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione;4-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylquinazoline;4-methyl-1-(7-quinazolin-4-ylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-amine.

What is the SMILES notation for 6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione;4-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylquinazoline;4-methyl-1-(7-quinazolin-4-ylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-amine?

The canonical SMILES for 6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione;4-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylquinazoline;4-methyl-1-(7-quinazolin-4-ylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-amine is CC1(N)CCN(c2cnc3c(n2)CN=C3Sc2ncnc3ccccc23)CC1.COc1ccc(Cn2[nH]c(=S)c3ncc(N4CCC(C)(C)CC4)nc32)cc1.COc1ccc(Cn2nc(Sc3ncnc4ccccc34)c3ncc(N4CCC(C)(C)CC4)nc32)cc1.

What is the InChIKey of 6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione;4-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylquinazoline;4-methyl-1-(7-quinazolin-4-ylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-amine?

The InChIKey is SDPNEUBGLMQRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7OS.C20H21N7S.C20H25N5OS/c1-28(2)12-14-34(15-13-28)23-16-29-24-25(32-23)35(17-19-8-10-20(36-3)11-9-19)33-27(24)37-26-21-6-4-5-7-22(21)30-18-31-26;1-20(21)6-8-27(9-7-20)16-11-22-17-15(26-16)10-23-19(17)28-18-13-4-2-3-5-14(13)24-12-25-18;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/h4-11,16,18H,12-15,17H2,1-3H3;2-5,11-12H,6-10,21H2,1H3;4-7,12H,8-11,13H2,1-3H3,(H,23,27).

What are the key properties of 6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione;4-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylquinazoline;4-methyl-1-(7-quinazolin-4-ylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-amine?

6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione;4-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylquinazoline;4-methyl-1-(7-quinazolin-4-ylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-amine has a molecular weight of 1286.68 g/mol, XLogP of 12.57, 12 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyrazine-3-thione;4-[6-(4,4-dimethylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylquinazoline;4-methyl-1-(7-quinazolin-4-ylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-amine is sourced from PubChem (CID 160805318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).