Benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C₂₆H₂₆Cl₂N₆O₂ — CID 142311713

About Benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

Benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 142311713) has the molecular formula C₂₆H₂₆Cl₂N₆O₂ and a molecular weight of 525.44 g/mol. Its IUPAC name is benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: Benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• PubChem CID: 142311713
• Molecular Formula: C₂₆H₂₆Cl₂N₆O₂
• Molecular Weight: 525.44 g/mol
• Exact Mass: 524.15
• IUPAC Name: benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• SMILES: CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1
• InChI: InChI=1S/C26H26Cl2N6O2/c1-26(16-30-25(35)36-15-17-6-3-2-4-7-17)10-12-34(13-11-26)20-14-29-23-22(32-33-24(23)31-20)18-8-5-9-19(27)21(18)28/h2-9,14H,10-13,15-16H2,1H3,(H,30,35)(H,31,32,33)
• InChIKey: AXHJGOBSXQYIDR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The IUPAC name of Benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 142311713) is benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

What is the SMILES notation for Benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The canonical SMILES for Benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.

What is the InChIKey of Benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The InChIKey is AXHJGOBSXQYIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O2/c1-26(16-30-25(35)36-15-17-6-3-2-4-7-17)10-12-34(13-11-26)20-14-29-23-22(32-33-24(23)31-20)18-8-5-9-19(27)21(18)28/h2-9,14H,10-13,15-16H2,1H3,(H,30,35)(H,31,32,33).

What are the key properties of Benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

Benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 525.44 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl N-[[1-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 142311713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142311713 — identifiers, structure, computed properties (public domain)

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