6-(4-ethyl-4-methylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazine;[4-methyl-1-(7-phenylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-yl]methanamine

C61H80IN15O2S2 — CID 158003197

About 6-(4-ethyl-4-methylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazine;[4-methyl-1-(7-phenylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-yl]methanamine

6-(4-ethyl-4-methylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazine;[4-methyl-1-(7-phenylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-yl]methanamine (PubChem CID 158003197) has the molecular formula C61H80IN15O2S2 and a molecular weight of 1246.45 g/mol. Its IUPAC name is 6-(4-ethyl-4-methylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazine;[4-methyl-1-(7-phenylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-yl]methanamine.

Molecular Properties

• Compound Name: 6-(4-ethyl-4-methylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazine;[4-methyl-1-(7-phenylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-yl]methanamine
• PubChem CID: 158003197
• Molecular Formula: C61H80IN15O2S2
• Molecular Weight: 1246.45 g/mol
• Exact Mass: 1245.51
• IUPAC Name: 6-(4-ethyl-4-methylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazine;[4-methyl-1-(7-phenylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-yl]methanamine
• SMILES: CC1(CN)CCN(c2cnc3c(n2)CN=C3Sc2ccccc2)CC1.CCC1(C)CCN(c2cnc3c(I)nn(C4CCCCO4)c3n2)CC1.CCC1(C)CCN(c2cnc3c(Sc4ccccc4)nn(C4CCCCO4)c3n2)CC1
• InChI: InChI=1S/C24H31N5OS.C19H23N5S.C18H26IN5O/c1-3-24(2)12-14-28(15-13-24)19-17-25-21-22(26-19)29(20-11-7-8-16-30-20)27-23(21)31-18-9-5-4-6-10-18;1-19(13-20)7-9-24(10-8-19)16-12-21-17-15(23-16)11-22-18(17)25-14-5-3-2-4-6-14;1-3-18(2)7-9-23(10-8-18)13-12-20-15-16(19)22-24(17(15)21-13)14-6-4-5-11-25-14/h4-6,9-10,17,20H,3,7-8,11-16H2,1-2H3;2-6,12H,7-11,13,20H2,1H3;12,14H,3-11H2,1-2H3
• InChIKey: FDZBLYMFDYJXDL-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 179.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.45
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethyl-4-methylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazine;[4-methyl-1-(7-phenylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-yl]methanamine?

The IUPAC name of 6-(4-ethyl-4-methylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazine;[4-methyl-1-(7-phenylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-yl]methanamine (CID 158003197) is 6-(4-ethyl-4-methylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazine;[4-methyl-1-(7-phenylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-yl]methanamine.

What is the SMILES notation for 6-(4-ethyl-4-methylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazine;[4-methyl-1-(7-phenylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-yl]methanamine?

The canonical SMILES for 6-(4-ethyl-4-methylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazine;[4-methyl-1-(7-phenylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-yl]methanamine is CC1(CN)CCN(c2cnc3c(n2)CN=C3Sc2ccccc2)CC1.CCC1(C)CCN(c2cnc3c(I)nn(C4CCCCO4)c3n2)CC1.CCC1(C)CCN(c2cnc3c(Sc4ccccc4)nn(C4CCCCO4)c3n2)CC1.

What is the InChIKey of 6-(4-ethyl-4-methylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazine;[4-methyl-1-(7-phenylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-yl]methanamine?

The InChIKey is FDZBLYMFDYJXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5OS.C19H23N5S.C18H26IN5O/c1-3-24(2)12-14-28(15-13-24)19-17-25-21-22(26-19)29(20-11-7-8-16-30-20)27-23(21)31-18-9-5-4-6-10-18;1-19(13-20)7-9-24(10-8-19)16-12-21-17-15(23-16)11-22-18(17)25-14-5-3-2-4-6-14;1-3-18(2)7-9-23(10-8-18)13-12-20-15-16(19)22-24(17(15)21-13)14-6-4-5-11-25-14/h4-6,9-10,17,20H,3,7-8,11-16H2,1-2H3;2-6,12H,7-11,13,20H2,1H3;12,14H,3-11H2,1-2H3.

What are the key properties of 6-(4-ethyl-4-methylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazine;[4-methyl-1-(7-phenylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-yl]methanamine?

6-(4-ethyl-4-methylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazine;[4-methyl-1-(7-phenylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-yl]methanamine has a molecular weight of 1246.45 g/mol, XLogP of 12.93, 11 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethyl-4-methylpiperidin-1-yl)-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazine;[4-methyl-1-(7-phenylsulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 158003197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).