tert-butyl N-[1-[3-imidazo[1,2-a]pyridin-8-ylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C31H36N8O3S — CID 142484363

About tert-butyl N-[1-[3-imidazo[1,2-a]pyridin-8-ylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[3-imidazo[1,2-a]pyridin-8-ylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 142484363) has the molecular formula C31H36N8O3S and a molecular weight of 600.75 g/mol. Its IUPAC name is tert-butyl N-[1-[3-imidazo[1,2-a]pyridin-8-ylsulfanyl-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-imidazo[1,2-a]pyridin-8-ylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 142484363
• Molecular Formula: C31H36N8O3S
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.26
• IUPAC Name: tert-butyl N-[1-[3-imidazo[1,2-a]pyridin-8-ylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
• SMILES: COc1ccc(Cn2nc(Sc3cccn4ccnc34)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
• InChI: InChI=1S/C31H36N8O3S/c1-30(2,3)42-29(40)35-31(4)12-16-37(17-13-31)24-19-33-25-27(34-24)39(20-21-8-10-22(41-5)11-9-21)36-28(25)43-23-7-6-15-38-18-14-32-26(23)38/h6-11,14-15,18-19H,12-13,16-17,20H2,1-5H3,(H,35,40)
• InChIKey: JKEWYGGQVYUANT-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 111.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-imidazo[1,2-a]pyridin-8-ylsulfanyl-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-imidazo[1,2-a]pyridin-8-ylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 142484363) is tert-butyl N-[1-[3-imidazo[1,2-a]pyridin-8-ylsulfanyl-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-imidazo[1,2-a]pyridin-8-ylsulfanyl-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-imidazo[1,2-a]pyridin-8-ylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is COc1ccc(Cn2nc(Sc3cccn4ccnc34)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.

What is the InChIKey of tert-butyl N-[1-[3-imidazo[1,2-a]pyridin-8-ylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is JKEWYGGQVYUANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O3S/c1-30(2,3)42-29(40)35-31(4)12-16-37(17-13-31)24-19-33-25-27(34-24)39(20-21-8-10-22(41-5)11-9-21)36-28(25)43-23-7-6-15-38-18-14-32-26(23)38/h6-11,14-15,18-19H,12-13,16-17,20H2,1-5H3,(H,35,40).

What are the key properties of tert-butyl N-[1-[3-imidazo[1,2-a]pyridin-8-ylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[3-imidazo[1,2-a]pyridin-8-ylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 600.75 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-imidazo[1,2-a]pyridin-8-ylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 142484363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).