benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-(3-phenylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]methanamine

C74H89IN18O6S2 — CID 159231325

About benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-(3-phenylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]methanamine

benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-(3-phenylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]methanamine (PubChem CID 159231325) has the molecular formula C74H89IN18O6S2 and a molecular weight of 1517.68 g/mol. Its IUPAC name is benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-(3-phenylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]methanamine.

Molecular Properties

• Compound Name: benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-(3-phenylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]methanamine
• PubChem CID: 159231325
• Molecular Formula: C74H89IN18O6S2
• Molecular Weight: 1517.68 g/mol
• Exact Mass: 1516.57
• IUPAC Name: benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-(3-phenylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]methanamine
• SMILES: CC1(CN)CCN(c2cnc3c(Sc4ccccc4)n[nH]c3n2)CC1.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(I)nn(C4CCCCO4)c3n2)CC1.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(Sc4ccccc4)nn(C4CCCCO4)c3n2)CC1
• InChI: InChI=1S/C31H36N6O3S.C25H31IN6O3.C18H22N6S/c1-31(22-33-30(38)40-21-23-10-4-2-5-11-23)15-17-36(18-16-31)25-20-32-27-28(34-25)37(26-14-8-9-19-39-26)35-29(27)41-24-12-6-3-7-13-24;1-25(17-28-24(33)35-16-18-7-3-2-4-8-18)10-12-31(13-11-25)19-15-27-21-22(26)30-32(23(21)29-19)20-9-5-6-14-34-20;1-18(12-19)7-9-24(10-8-18)14-11-20-15-16(21-14)22-23-17(15)25-13-5-3-2-4-6-13/h2-7,10-13,20,26H,8-9,14-19,21-22H2,1H3,(H,33,38);2-4,7-8,15,20H,5-6,9-14,16-17H2,1H3,(H,28,33);2-6,11H,7-10,12,19H2,1H3,(H,21,22,23)
• InChIKey: KSYAKZNWDCXFLN-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 272.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1517.68
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-(3-phenylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]methanamine (CID 159231325) is benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-(3-phenylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]methanamine.

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

The canonical SMILES for benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-(3-phenylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]methanamine is CC1(CN)CCN(c2cnc3c(Sc4ccccc4)n[nH]c3n2)CC1.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(I)nn(C4CCCCO4)c3n2)CC1.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(Sc4ccccc4)nn(C4CCCCO4)c3n2)CC1.

What is the InChIKey of benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-(3-phenylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]methanamine?

The InChIKey is KSYAKZNWDCXFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3S.C25H31IN6O3.C18H22N6S/c1-31(22-33-30(38)40-21-23-10-4-2-5-11-23)15-17-36(18-16-31)25-20-32-27-28(34-25)37(26-14-8-9-19-39-26)35-29(27)41-24-12-6-3-7-13-24;1-25(17-28-24(33)35-16-18-7-3-2-4-8-18)10-12-31(13-11-25)19-15-27-21-22(26)30-32(23(21)29-19)20-9-5-6-14-34-20;1-18(12-19)7-9-24(10-8-18)14-11-20-15-16(21-14)22-23-17(15)25-13-5-3-2-4-6-13/h2-7,10-13,20,26H,8-9,14-19,21-22H2,1H3,(H,33,38);2-4,7-8,15,20H,5-6,9-14,16-17H2,1H3,(H,28,33);2-6,11H,7-10,12,19H2,1H3,(H,21,22,23).

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

benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-(3-phenylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]methanamine has a molecular weight of 1517.68 g/mol, XLogP of 13.94, 18 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[4-methyl-1-[1-(oxan-2-yl)-3-phenylsulfanylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-(3-phenylsulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 159231325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).