tert-butyl N-[4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate

C25H31N7O5S — CID 166047400

About tert-butyl N-[4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate

tert-butyl N-[4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate (PubChem CID 166047400) has the molecular formula C25H31N7O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate
• PubChem CID: 166047400
• Molecular Formula: C25H31N7O5S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.21
• IUPAC Name: tert-butyl N-[4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate
• SMILES: CC(C)(O)COc1cn2ncc(C#N)c2c(-c2ccc(N3CCS(=O)(=NC(=O)OC(C)(C)C)CC3)nc2)n1
• InChI: InChI=1S/C25H31N7O5S/c1-24(2,3)37-23(33)30-38(35)10-8-31(9-11-38)19-7-6-17(13-27-19)21-22-18(12-26)14-28-32(22)15-20(29-21)36-16-25(4,5)34/h6-7,13-15,34H,8-11,16H2,1-5H3
• InChIKey: SNGNFHGYGCXVQH-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 155.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate?

The IUPAC name of tert-butyl N-[4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate (CID 166047400) is tert-butyl N-[4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate.

What is the SMILES notation for tert-butyl N-[4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate?

The canonical SMILES for tert-butyl N-[4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate is CC(C)(O)COc1cn2ncc(C#N)c2c(-c2ccc(N3CCS(=O)(=NC(=O)OC(C)(C)C)CC3)nc2)n1.

What is the InChIKey of tert-butyl N-[4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate?

The InChIKey is SNGNFHGYGCXVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O5S/c1-24(2,3)37-23(33)30-38(35)10-8-31(9-11-38)19-7-6-17(13-27-19)21-22-18(12-26)14-28-32(22)15-20(29-21)36-16-25(4,5)34/h6-7,13-15,34H,8-11,16H2,1-5H3.

What are the key properties of tert-butyl N-[4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate?

tert-butyl N-[4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate has a molecular weight of 541.63 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-1-oxo-1,4-thiazinan-1-ylidene]carbamate is sourced from PubChem (CID 166047400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).