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-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-[3-(1-phenylethenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine

C78H93IN18O6 — CID 161214893

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-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-[3-(1-phenylethenyl)-2H-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-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-[3-(1-phenylethenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine (PubChem CID 161214893) has the molecular formula C78H93IN18O6 and a molecular weight of 1505.63 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-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-[3-(1-phenylethenyl)-2H-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-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-[3-(1-phenylethenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
• PubChem CID: 161214893
• Molecular Formula: C78H93IN18O6
• Molecular Weight: 1505.63 g/mol
• Exact Mass: 1504.66
• 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-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-[3-(1-phenylethenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
• SMILES: C=C(c1ccccc1)c1[nH]nc2nc(N3CCC(C)(CN)CC3)cnc12.C=C(c1ccccc1)c1nn(C2CCCCO2)c2nc(N3CCC(C)(CNC(=O)OCc4ccccc4)CC3)cnc12.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(I)nn(C4CCCCO4)c3n2)CC1
• InChI: InChI=1S/C33H38N6O3.C25H31IN6O3.C20H24N6/c1-24(26-13-7-4-8-14-26)29-30-31(39(37-29)28-15-9-10-20-41-28)36-27(21-34-30)38-18-16-33(2,17-19-38)23-35-32(40)42-22-25-11-5-3-6-12-25;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;1-14(15-6-4-3-5-7-15)17-18-19(25-24-17)23-16(12-22-18)26-10-8-20(2,13-21)9-11-26/h3-8,11-14,21,28H,1,9-10,15-20,22-23H2,2H3,(H,35,40);2-4,7-8,15,20H,5-6,9-14,16-17H2,1H3,(H,28,33);3-7,12H,1,8-11,13,21H2,2H3,(H,23,24,25)
• InChIKey: UWSLSLYFVVJTNZ-UHFFFAOYSA-N
• XLogP: 13.76
• TPSA: 272.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1505.63
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-[3-(1-phenylethenyl)-2H-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-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-[3-(1-phenylethenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine (CID 161214893) 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-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-[3-(1-phenylethenyl)-2H-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-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-[3-(1-phenylethenyl)-2H-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-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-[3-(1-phenylethenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine is C=C(c1ccccc1)c1[nH]nc2nc(N3CCC(C)(CN)CC3)cnc12.C=C(c1ccccc1)c1nn(C2CCCCO2)c2nc(N3CCC(C)(CNC(=O)OCc4ccccc4)CC3)cnc12.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(I)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-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-[3-(1-phenylethenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?

The InChIKey is UWSLSLYFVVJTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3.C25H31IN6O3.C20H24N6/c1-24(26-13-7-4-8-14-26)29-30-31(39(37-29)28-15-9-10-20-41-28)36-27(21-34-30)38-18-16-33(2,17-19-38)23-35-32(40)42-22-25-11-5-3-6-12-25;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;1-14(15-6-4-3-5-7-15)17-18-19(25-24-17)23-16(12-22-18)26-10-8-20(2,13-21)9-11-26/h3-8,11-14,21,28H,1,9-10,15-20,22-23H2,2H3,(H,35,40);2-4,7-8,15,20H,5-6,9-14,16-17H2,1H3,(H,28,33);3-7,12H,1,8-11,13,21H2,2H3,(H,23,24,25).

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-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-[3-(1-phenylethenyl)-2H-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-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-[3-(1-phenylethenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine has a molecular weight of 1505.63 g/mol, XLogP of 13.76, 18 rotatable bonds, 4 hydrogen bond donors, and 21 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-(1-phenylethenyl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methyl]carbamate;[4-methyl-1-[3-(1-phenylethenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 161214893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).