6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;benzyl N-[[1-[3-(2-chloroanilino)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C74H89Cl2IN20O6 — CID 160632830

About 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;benzyl N-[[1-[3-(2-chloroanilino)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;benzyl N-[[1-[3-(2-chloroanilino)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 160632830) has the molecular formula C74H89Cl2IN20O6 and a molecular weight of 1552.47 g/mol. Its IUPAC name is 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;benzyl N-[[1-[3-(2-chloroanilino)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;benzyl N-[[1-[3-(2-chloroanilino)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• PubChem CID: 160632830
• Molecular Formula: C74H89Cl2IN20O6
• Molecular Weight: 1552.47 g/mol
• Exact Mass: 1550.57
• IUPAC Name: 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;benzyl N-[[1-[3-(2-chloroanilino)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• SMILES: CC1(CN)CCN(c2cnc3c(Nc4ccccc4Cl)[nH]nc3n2)CC1.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(I)nn(C4CCCCO4)c3n2)CC1.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(Nc4ccccc4Cl)nn(C4CCCCO4)c3n2)CC1
• InChI: InChI=1S/C31H36ClN7O3.C25H31IN6O3.C18H22ClN7/c1-31(21-34-30(40)42-20-22-9-3-2-4-10-22)14-16-38(17-15-31)25-19-33-27-28(35-24-12-6-5-11-23(24)32)37-39(29(27)36-25)26-13-7-8-18-41-26;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(11-20)6-8-26(9-7-18)14-10-21-15-16(24-25-17(15)23-14)22-13-5-3-2-4-12(13)19/h2-6,9-12,19,26H,7-8,13-18,20-21H2,1H3,(H,34,40)(H,35,37);2-4,7-8,15,20H,5-6,9-14,16-17H2,1H3,(H,28,33);2-5,10H,6-9,11,20H2,1H3,(H2,22,23,24,25)
• InChIKey: RIDIYTISONEPHT-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 296.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1552.47
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	6
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 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;benzyl N-[[1-[3-(2-chloroanilino)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The IUPAC name of 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;benzyl N-[[1-[3-(2-chloroanilino)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 160632830) is 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;benzyl N-[[1-[3-(2-chloroanilino)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

What is the SMILES notation for 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;benzyl N-[[1-[3-(2-chloroanilino)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The canonical SMILES for 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;benzyl N-[[1-[3-(2-chloroanilino)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is CC1(CN)CCN(c2cnc3c(Nc4ccccc4Cl)[nH]nc3n2)CC1.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(I)nn(C4CCCCO4)c3n2)CC1.CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(Nc4ccccc4Cl)nn(C4CCCCO4)c3n2)CC1.

What is the InChIKey of 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;benzyl N-[[1-[3-(2-chloroanilino)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The InChIKey is RIDIYTISONEPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN7O3.C25H31IN6O3.C18H22ClN7/c1-31(21-34-30(40)42-20-22-9-3-2-4-10-22)14-16-38(17-15-31)25-19-33-27-28(35-24-12-6-5-11-23(24)32)37-39(29(27)36-25)26-13-7-8-18-41-26;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(11-20)6-8-26(9-7-18)14-10-21-15-16(24-25-17(15)23-14)22-13-5-3-2-4-12(13)19/h2-6,9-12,19,26H,7-8,13-18,20-21H2,1H3,(H,34,40)(H,35,37);2-4,7-8,15,20H,5-6,9-14,16-17H2,1H3,(H,28,33);2-5,10H,6-9,11,20H2,1H3,(H2,22,23,24,25).

What are the key properties of 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;benzyl N-[[1-[3-(2-chloroanilino)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;benzyl N-[[1-[3-(2-chloroanilino)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 1552.47 g/mol, XLogP of 14.43, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-3-amine;benzyl N-[[1-[3-(2-chloroanilino)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;benzyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 160632830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).