tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate

C32H42N6O7SSi — CID 90293696

About tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate

tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate (PubChem CID 90293696) has the molecular formula C32H42N6O7SSi and a molecular weight of 682.88 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate
• PubChem CID: 90293696
• Molecular Formula: C32H42N6O7SSi
• Molecular Weight: 682.88 g/mol
• Exact Mass: 682.26
• IUPAC Name: tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate
• SMILES: CN(CCN(C(=O)OC(C)(C)C)c1ccn2ncc(-c3cccc(O[Si](C)(C)C(C)(C)C)c3)c2n1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C32H42N6O7SSi/c1-31(2,3)44-30(39)36(20-19-35(7)46(42,43)27-16-11-10-15-26(27)38(40)41)28-17-18-37-29(34-28)25(22-33-37)23-13-12-14-24(21-23)45-47(8,9)32(4,5)6/h10-18,21-22H,19-20H2,1-9H3
• InChIKey: ORSJBFMDPDJKEG-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 149.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.88
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate (CID 90293696) is tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate is CN(CCN(C(=O)OC(C)(C)C)c1ccn2ncc(-c3cccc(O[Si](C)(C)C(C)(C)C)c3)c2n1)S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate?

The InChIKey is ORSJBFMDPDJKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O7SSi/c1-31(2,3)44-30(39)36(20-19-35(7)46(42,43)27-16-11-10-15-26(27)38(40)41)28-17-18-37-29(34-28)25(22-33-37)23-13-12-14-24(21-23)45-47(8,9)32(4,5)6/h10-18,21-22H,19-20H2,1-9H3.

What are the key properties of tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate?

tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate has a molecular weight of 682.88 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 90293696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).