methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate

C43H46FN2O5PSi — CID 86746696

About methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate

methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate (PubChem CID 86746696) has the molecular formula C43H46FN2O5PSi and a molecular weight of 748.91 g/mol. Its IUPAC name is methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate
• PubChem CID: 86746696
• Molecular Formula: C43H46FN2O5PSi
• Molecular Weight: 748.91 g/mol
• Exact Mass: 748.29
• IUPAC Name: methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate
• SMILES: COC(=O)C[C@@H](CP(=O)(C#Cc1c(-c2ccc(F)cc2)nc(-c2ccccc2)nc1C(C)C)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C43H46FN2O5PSi/c1-31(2)40-38(41(32-23-25-34(44)26-24-32)46-42(45-40)33-17-11-8-12-18-33)27-28-52(48,50-7)30-35(29-39(47)49-6)51-53(43(3,4)5,36-19-13-9-14-20-36)37-21-15-10-16-22-37/h8-26,31,35H,29-30H2,1-7H3/t35-,52?/m0/s1
• InChIKey: MWHMLWJOTKSTJC-GQRCQZHNSA-N
• XLogP: 8.81
• TPSA: 87.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.91
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate?

The IUPAC name of methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate (CID 86746696) is methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate.

What is the SMILES notation for methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate?

The canonical SMILES for methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate is COC(=O)C[C@@H](CP(=O)(C#Cc1c(-c2ccc(F)cc2)nc(-c2ccccc2)nc1C(C)C)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate?

The InChIKey is MWHMLWJOTKSTJC-GQRCQZHNSA-N. The full InChI is InChI=1S/C43H46FN2O5PSi/c1-31(2)40-38(41(32-23-25-34(44)26-24-32)46-42(45-40)33-17-11-8-12-18-33)27-28-52(48,50-7)30-35(29-39(47)49-6)51-53(43(3,4)5,36-19-13-9-14-20-36)37-21-15-10-16-22-37/h8-26,31,35H,29-30H2,1-7H3/t35-,52?/m0/s1.

What are the key properties of methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate?

methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate has a molecular weight of 748.91 g/mol, XLogP of 8.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate is sourced from PubChem (CID 86746696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).