benzyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

C31H35ClN6O3S — CID 142484963

About benzyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate

benzyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (PubChem CID 142484963) has the molecular formula C31H35ClN6O3S and a molecular weight of 607.18 g/mol. Its IUPAC name is benzyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• PubChem CID: 142484963
• Molecular Formula: C31H35ClN6O3S
• Molecular Weight: 607.18 g/mol
• Exact Mass: 606.22
• IUPAC Name: benzyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
• SMILES: CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(Sc4ccccc4Cl)nn(C4CCCCO4)c3n2)CC1
• InChI: InChI=1S/C31H35ClN6O3S/c1-31(21-34-30(39)41-20-22-9-3-2-4-10-22)14-16-37(17-15-31)25-19-33-27-28(35-25)38(26-13-7-8-18-40-26)36-29(27)42-24-12-6-5-11-23(24)32/h2-6,9-12,19,26H,7-8,13-18,20-21H2,1H3,(H,34,39)
• InChIKey: SDECVLIBWHOTJI-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.18
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate (CID 142484963) is benzyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate.

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

The canonical SMILES for benzyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is CC1(CNC(=O)OCc2ccccc2)CCN(c2cnc3c(Sc4ccccc4Cl)nn(C4CCCCO4)c3n2)CC1.

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

The InChIKey is SDECVLIBWHOTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O3S/c1-31(21-34-30(39)41-20-22-9-3-2-4-10-22)14-16-37(17-15-31)25-19-33-27-28(35-25)38(26-13-7-8-18-40-26)36-29(27)42-24-12-6-5-11-23(24)32/h2-6,9-12,19,26H,7-8,13-18,20-21H2,1H3,(H,34,39).

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

benzyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate has a molecular weight of 607.18 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 142484963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).