ethyl (2S)-2-[7-[4-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyhexoxy]-4-methylpiperidin-1-yl]-2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C52H69FN4O6Si — CID 131734914

About ethyl (2S)-2-[7-[4-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyhexoxy]-4-methylpiperidin-1-yl]-2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[7-[4-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyhexoxy]-4-methylpiperidin-1-yl]-2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 131734914) has the molecular formula C52H69FN4O6Si and a molecular weight of 893.23 g/mol. Its IUPAC name is ethyl (2S)-2-[7-[4-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyhexoxy]-4-methylpiperidin-1-yl]-2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[7-[4-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyhexoxy]-4-methylpiperidin-1-yl]-2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 131734914
• Molecular Formula: C52H69FN4O6Si
• Molecular Weight: 893.23 g/mol
• Exact Mass: 892.50
• IUPAC Name: ethyl (2S)-2-[7-[4-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyhexoxy]-4-methylpiperidin-1-yl]-2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(C=CCc3ccc(F)cc3O)nn2c1N1CCC(C)(OCCCC[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
• InChI: InChI=1S/C52H69FN4O6Si/c1-11-60-49(59)47(62-50(4,5)6)46-38(3)54-45-36-41(23-20-22-39-28-29-40(53)35-44(39)58)55-57(45)48(46)56-32-30-52(10,31-33-56)61-34-19-18-21-37(2)63-64(51(7,8)9,42-24-14-12-15-25-42)43-26-16-13-17-27-43/h12-17,20,23-29,35-37,47,58H,11,18-19,21-22,30-34H2,1-10H3/t37-,47+/m1/s1
• InChIKey: NCYZQWIEQSQPIM-AATBJDLXSA-N
• XLogP: 10.07
• TPSA: 107.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.23
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-[4-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyhexoxy]-4-methylpiperidin-1-yl]-2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[7-[4-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyhexoxy]-4-methylpiperidin-1-yl]-2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 131734914) is ethyl (2S)-2-[7-[4-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyhexoxy]-4-methylpiperidin-1-yl]-2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[7-[4-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyhexoxy]-4-methylpiperidin-1-yl]-2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[7-[4-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyhexoxy]-4-methylpiperidin-1-yl]-2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(C=CCc3ccc(F)cc3O)nn2c1N1CCC(C)(OCCCC[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1.

What is the InChIKey of ethyl (2S)-2-[7-[4-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyhexoxy]-4-methylpiperidin-1-yl]-2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is NCYZQWIEQSQPIM-AATBJDLXSA-N. The full InChI is InChI=1S/C52H69FN4O6Si/c1-11-60-49(59)47(62-50(4,5)6)46-38(3)54-45-36-41(23-20-22-39-28-29-40(53)35-44(39)58)55-57(45)48(46)56-32-30-52(10,31-33-56)61-34-19-18-21-37(2)63-64(51(7,8)9,42-24-14-12-15-25-42)43-26-16-13-17-27-43/h12-17,20,23-29,35-37,47,58H,11,18-19,21-22,30-34H2,1-10H3/t37-,47+/m1/s1.

What are the key properties of ethyl (2S)-2-[7-[4-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyhexoxy]-4-methylpiperidin-1-yl]-2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[7-[4-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyhexoxy]-4-methylpiperidin-1-yl]-2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 893.23 g/mol, XLogP of 10.07, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[7-[4-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyhexoxy]-4-methylpiperidin-1-yl]-2-[3-(4-fluoro-2-hydroxyphenyl)prop-1-enyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 131734914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).