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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-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
SMILESCOc1ccc(Cn2nc(Sc3cccn4ccnc34)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=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)
InChIKeyJKEWYGGQVYUANT-UHFFFAOYSA-N
MW600.75 g/mol
LogP5.57
Rot. Bonds7

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 NameTert-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 CID142484363
Molecular FormulaC31H36N8O3S
Molecular Weight600.75 g/mol
Exact Mass600.26
IUPAC Nametert-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
SMILESCOc1ccc(Cn2nc(Sc3cccn4ccnc34)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=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)
InChIKeyJKEWYGGQVYUANT-UHFFFAOYSA-N
XLogP5.57
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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).

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