ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

C42H44BrFN4O6SSi — CID 140964194

IUPACethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1cc(CO[Si](C)(C)C(C)(C)C)ccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C42H44BrFN4O6SSi/c1-8-51-41(49)34(54-39-35-36(43)37(55-40(35)47-25-46-39)27-14-16-29(44)17-15-27)22-28-21-26(23-53-56(6,7)42(2,3)4)13-18-32(28)52-24-30-19-20-45-38(48-30)31-11-9-10-12-33(31)50-5/h9-21,25,34H,8,22-24H2,1-7H3/t34-/m1/s1
InChIKeyLKVSHJPZFIVGMA-UUWRZZSWSA-N
MW859.89 g/mol
LogP10.38
Rot. Bonds15

About ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 140964194) has the molecular formula C42H44BrFN4O6SSi and a molecular weight of 859.89 g/mol. Its IUPAC name is ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
PubChem CID140964194
Molecular FormulaC42H44BrFN4O6SSi
Molecular Weight859.89 g/mol
Exact Mass858.19
IUPAC Nameethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1cc(CO[Si](C)(C)C(C)(C)C)ccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C42H44BrFN4O6SSi/c1-8-51-41(49)34(54-39-35-36(43)37(55-40(35)47-25-46-39)27-14-16-29(44)17-15-27)22-28-21-26(23-53-56(6,7)42(2,3)4)13-18-32(28)52-24-30-19-20-45-38(48-30)31-11-9-10-12-33(31)50-5/h9-21,25,34H,8,22-24H2,1-7H3/t34-/m1/s1
InChIKeyLKVSHJPZFIVGMA-UUWRZZSWSA-N
XLogP10.38
TPSA114.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.89
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

CID 137499124
CID 137499124
CID 118157035
CID 118157035
CID 118157059
CID 118157059
CID 118157077
CID 118157077
CID 118157255
CID 118157255
CID 124158213
CID 124158213
CID 124158664
CID 124158664
CID 131742824
CID 131742824
CID 131742838
CID 131742838
CID 131742845
CID 131742845
CID 131742941
CID 131742941
CID 131742973
CID 131742973

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (CID 140964194) is ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is CCOC(=O)[C@@H](Cc1cc(CO[Si](C)(C)C(C)(C)C)ccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12.
What is the InChIKey of ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?
The InChIKey is LKVSHJPZFIVGMA-UUWRZZSWSA-N. The full InChI is InChI=1S/C42H44BrFN4O6SSi/c1-8-51-41(49)34(54-39-35-36(43)37(55-40(35)47-25-46-39)27-14-16-29(44)17-15-27)22-28-21-26(23-53-56(6,7)42(2,3)4)13-18-32(28)52-24-30-19-20-45-38(48-30)31-11-9-10-12-33(31)50-5/h9-21,25,34H,8,22-24H2,1-7H3/t34-/m1/s1.
What are the key properties of ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?
ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 859.89 g/mol, XLogP of 10.38, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 140964194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).