1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C46H51FN4O7SSi — CID 140787581

IUPAC1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCN(C)C2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C46H51FN4O7SSi/c1-29-39-43(53)51(36-23-25-49(5)42(36)52)45(54)50(44(39)59-40(29)41-48-24-26-56-41)28-38(35-27-30(47)17-22-37(35)55-6)57-31-18-20-32(21-19-31)58-60(46(2,3)4,33-13-9-7-10-14-33)34-15-11-8-12-16-34/h7-17,22,24,26-27,31-32,36,38H,18-21,23,25,28H2,1-6H3/t31?,32?,36-,38+/m1/s1
InChIKeyLNGPVGARQIOLFR-NYQHUXJNSA-N
MW851.09 g/mol
LogP7.38
Rot. Bonds12

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

1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 140787581) has the molecular formula C46H51FN4O7SSi and a molecular weight of 851.09 g/mol. Its IUPAC name is 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID140787581
Molecular FormulaC46H51FN4O7SSi
Molecular Weight851.09 g/mol
Exact Mass850.32
IUPAC Name1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCN(C)C2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C46H51FN4O7SSi/c1-29-39-43(53)51(36-23-25-49(5)42(36)52)45(54)50(44(39)59-40(29)41-48-24-26-56-41)28-38(35-27-30(47)17-22-37(35)55-6)57-31-18-20-32(21-19-31)58-60(46(2,3)4,33-13-9-7-10-14-33)34-15-11-8-12-16-34/h7-17,22,24,26-27,31-32,36,38H,18-21,23,25,28H2,1-6H3/t31?,32?,36-,38+/m1/s1
InChIKeyLNGPVGARQIOLFR-NYQHUXJNSA-N
XLogP7.38
TPSA118.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.09
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[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-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 140787581) is 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[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-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[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-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCN(C)C2=O)c(=O)c2c(C)c(-c3ncco3)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-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is LNGPVGARQIOLFR-NYQHUXJNSA-N. The full InChI is InChI=1S/C46H51FN4O7SSi/c1-29-39-43(53)51(36-23-25-49(5)42(36)52)45(54)50(44(39)59-40(29)41-48-24-26-56-41)28-38(35-27-30(47)17-22-37(35)55-6)57-31-18-20-32(21-19-31)58-60(46(2,3)4,33-13-9-7-10-14-33)34-15-11-8-12-16-34/h7-17,22,24,26-27,31-32,36,38H,18-21,23,25,28H2,1-6H3/t31?,32?,36-,38+/m1/s1.
What are the key properties of 1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2R)-2-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 851.09 g/mol, XLogP of 7.38, 12 rotatable bonds, 0 hydrogen bond donors, and 11 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-methoxyphenyl)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 140787581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).