1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methylphenyl)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

C45H50FN5O5SSi — CID 159234175

About 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methylphenyl)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methylphenyl)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 159234175) has the molecular formula C45H50FN5O5SSi and a molecular weight of 820.08 g/mol. Its IUPAC name is 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methylphenyl)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methylphenyl)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 159234175
• Molecular Formula: C45H50FN5O5SSi
• Molecular Weight: 820.08 g/mol
• Exact Mass: 819.33
• IUPAC Name: 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methylphenyl)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H]2CCNC2=O)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
• InChI: InChI=1S/C45H50FN5O5SSi/c1-29-17-18-31(46)27-36(29)38(28-49-43-39(30(2)42(57-43)50-26-12-24-48-50)41(53)51(44(49)54)37-23-25-47-40(37)52)55-32-19-21-33(22-20-32)56-58(45(3,4)5,34-13-8-6-9-14-34)35-15-10-7-11-16-35/h6-18,24,26-27,32-33,37-38H,19-23,25,28H2,1-5H3,(H,47,52)/t32?,33?,37-,38-/m0/s1
• InChIKey: QGXSCEOSAKUIDG-DONHYVDYSA-N
• XLogP: 6.87
• TPSA: 109.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.08
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methylphenyl)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methylphenyl)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 159234175) is 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methylphenyl)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methylphenyl)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methylphenyl)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is Cc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H]2CCNC2=O)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1.

What is the InChIKey of 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methylphenyl)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is QGXSCEOSAKUIDG-DONHYVDYSA-N. The full InChI is InChI=1S/C45H50FN5O5SSi/c1-29-17-18-31(46)27-36(29)38(28-49-43-39(30(2)42(57-43)50-26-12-24-48-50)41(53)51(44(49)54)37-23-25-47-40(37)52)55-32-19-21-33(22-20-32)56-58(45(3,4)5,34-13-8-6-9-14-34)35-15-10-7-11-16-35/h6-18,24,26-27,32-33,37-38H,19-23,25,28H2,1-5H3,(H,47,52)/t32?,33?,37-,38-/m0/s1.

What are the key properties of 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methylphenyl)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methylphenyl)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 820.08 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methylphenyl)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159234175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).