tert-butyl N-[1-[3-(1-acetylpiperidin-3-yl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C31H43N7O4S — CID 135388944

About tert-butyl N-[1-[3-(1-acetylpiperidin-3-yl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-(1-acetylpiperidin-3-yl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 135388944) has the molecular formula C31H43N7O4S and a molecular weight of 609.80 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(1-acetylpiperidin-3-yl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-(1-acetylpiperidin-3-yl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 135388944
• Molecular Formula: C31H43N7O4S
• Molecular Weight: 609.80 g/mol
• Exact Mass: 609.31
• IUPAC Name: tert-butyl N-[1-[3-(1-acetylpiperidin-3-yl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
• SMILES: COc1ccc(Cn2nc(SC3CCCN(C(C)=O)C3)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
• InChI: InChI=1S/C31H43N7O4S/c1-21(39)37-15-7-8-24(20-37)43-28-26-27(38(35-28)19-22-9-11-23(41-6)12-10-22)33-25(18-32-26)36-16-13-31(5,14-17-36)34-29(40)42-30(2,3)4/h9-12,18,24H,7-8,13-17,19-20H2,1-6H3,(H,34,40)
• InChIKey: KCSJJZABDIJLMS-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.80
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(1-acetylpiperidin-3-yl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-(1-acetylpiperidin-3-yl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 135388944) is tert-butyl N-[1-[3-(1-acetylpiperidin-3-yl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-(1-acetylpiperidin-3-yl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-(1-acetylpiperidin-3-yl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is COc1ccc(Cn2nc(SC3CCCN(C(C)=O)C3)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.

What is the InChIKey of tert-butyl N-[1-[3-(1-acetylpiperidin-3-yl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is KCSJJZABDIJLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O4S/c1-21(39)37-15-7-8-24(20-37)43-28-26-27(38(35-28)19-22-9-11-23(41-6)12-10-22)33-25(18-32-26)36-16-13-31(5,14-17-36)34-29(40)42-30(2,3)4/h9-12,18,24H,7-8,13-17,19-20H2,1-6H3,(H,34,40).

What are the key properties of tert-butyl N-[1-[3-(1-acetylpiperidin-3-yl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[3-(1-acetylpiperidin-3-yl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 609.80 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-(1-acetylpiperidin-3-yl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 135388944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).