tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate

C31H47FN6O3Si — CID 140807604

About tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate

tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate (PubChem CID 140807604) has the molecular formula C31H47FN6O3Si and a molecular weight of 598.84 g/mol. Its IUPAC name is tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate
• PubChem CID: 140807604
• Molecular Formula: C31H47FN6O3Si
• Molecular Weight: 598.84 g/mol
• Exact Mass: 598.35
• IUPAC Name: tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCC1CCCN1CCO[Si](C)(C)C(C)(C)C)c1ccn2ncc(-c3cc(N)ccc3F)c2n1
• InChI: InChI=1S/C31H47FN6O3Si/c1-30(2,3)41-29(39)37(16-13-23-10-9-15-36(23)18-19-40-42(7,8)31(4,5)6)27-14-17-38-28(35-27)25(21-34-38)24-20-22(33)11-12-26(24)32/h11-12,14,17,20-21,23H,9-10,13,15-16,18-19,33H2,1-8H3
• InChIKey: NKDARAVBXJLGIS-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 98.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.84
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate (CID 140807604) is tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCC1CCCN1CCO[Si](C)(C)C(C)(C)C)c1ccn2ncc(-c3cc(N)ccc3F)c2n1.

What is the InChIKey of tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate?

The InChIKey is NKDARAVBXJLGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47FN6O3Si/c1-30(2,3)41-29(39)37(16-13-23-10-9-15-36(23)18-19-40-42(7,8)31(4,5)6)27-14-17-38-28(35-27)25(21-34-38)24-20-22(33)11-12-26(24)32/h11-12,14,17,20-21,23H,9-10,13,15-16,18-19,33H2,1-8H3.

What are the key properties of tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate?

tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate has a molecular weight of 598.84 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 140807604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).