ethyl 2-[5-[4-[(2R)-1-[[2,4-bis(4-methoxyphenyl)phenyl]methoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-cyanophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

C79H75ClFN5O12S2Si — CID 154620705

About ethyl 2-[5-[4-[(2R)-1-[[2,4-bis(4-methoxyphenyl)phenyl]methoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-cyanophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

ethyl 2-[5-[4-[(2R)-1-[[2,4-bis(4-methoxyphenyl)phenyl]methoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-cyanophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 154620705) has the molecular formula C79H75ClFN5O12S2Si and a molecular weight of 1433.16 g/mol. Its IUPAC name is ethyl 2-[5-[4-[(2R)-1-[[2,4-bis(4-methoxyphenyl)phenyl]methoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-cyanophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[5-[4-[(2R)-1-[[2,4-bis(4-methoxyphenyl)phenyl]methoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-cyanophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• PubChem CID: 154620705
• Molecular Formula: C79H75ClFN5O12S2Si
• Molecular Weight: 1433.16 g/mol
• Exact Mass: 1431.43
• IUPAC Name: ethyl 2-[5-[4-[(2R)-1-[[2,4-bis(4-methoxyphenyl)phenyl]methoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-cyanophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• SMILES: CCOC(=O)C(Cc1cc(O[Si](C)(C)C(C)(C)C)ccc1OCc1ccnc(-c2ccccc2C#N)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(-c3ccc(O[C@H](COCc4ccc(-c5ccc(OC)cc5)cc4-c4ccc(OC)cc4)COS(=O)(=O)c4ccc(C)cc4)c(Cl)c3C)c12
• InChI: InChI=1S/C79H75ClFN5O12S2Si/c1-11-93-78(87)70(42-57-40-62(98-101(9,10)79(4,5)6)32-36-68(57)94-45-59-38-39-83-75(86-59)66-15-13-12-14-55(66)43-82)97-76-72-71(74(99-77(72)85-48-84-76)53-20-26-58(81)27-21-53)65-35-37-69(73(80)50(65)3)96-63(47-95-100(88,89)64-33-16-49(2)17-34-64)46-92-44-56-19-18-54(51-22-28-60(90-7)29-23-51)41-67(56)52-24-30-61(91-8)31-25-52/h12-41,48,63,70H,11,42,44-47H2,1-10H3/t63-,70?/m1/s1
• InChIKey: XKUACPQWGUIDJB-BQDOXXMJSA-N
• XLogP: 18.00
• TPSA: 209.63 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.16
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-[(2R)-1-[[2,4-bis(4-methoxyphenyl)phenyl]methoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-cyanophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The IUPAC name of ethyl 2-[5-[4-[(2R)-1-[[2,4-bis(4-methoxyphenyl)phenyl]methoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-cyanophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (CID 154620705) is ethyl 2-[5-[4-[(2R)-1-[[2,4-bis(4-methoxyphenyl)phenyl]methoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-cyanophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for ethyl 2-[5-[4-[(2R)-1-[[2,4-bis(4-methoxyphenyl)phenyl]methoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-cyanophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The canonical SMILES for ethyl 2-[5-[4-[(2R)-1-[[2,4-bis(4-methoxyphenyl)phenyl]methoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-cyanophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is CCOC(=O)C(Cc1cc(O[Si](C)(C)C(C)(C)C)ccc1OCc1ccnc(-c2ccccc2C#N)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(-c3ccc(O[C@H](COCc4ccc(-c5ccc(OC)cc5)cc4-c4ccc(OC)cc4)COS(=O)(=O)c4ccc(C)cc4)c(Cl)c3C)c12.

What is the InChIKey of ethyl 2-[5-[4-[(2R)-1-[[2,4-bis(4-methoxyphenyl)phenyl]methoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-cyanophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The InChIKey is XKUACPQWGUIDJB-BQDOXXMJSA-N. The full InChI is InChI=1S/C79H75ClFN5O12S2Si/c1-11-93-78(87)70(42-57-40-62(98-101(9,10)79(4,5)6)32-36-68(57)94-45-59-38-39-83-75(86-59)66-15-13-12-14-55(66)43-82)97-76-72-71(74(99-77(72)85-48-84-76)53-20-26-58(81)27-21-53)65-35-37-69(73(80)50(65)3)96-63(47-95-100(88,89)64-33-16-49(2)17-34-64)46-92-44-56-19-18-54(51-22-28-60(90-7)29-23-51)41-67(56)52-24-30-61(91-8)31-25-52/h12-41,48,63,70H,11,42,44-47H2,1-10H3/t63-,70?/m1/s1.

What are the key properties of ethyl 2-[5-[4-[(2R)-1-[[2,4-bis(4-methoxyphenyl)phenyl]methoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-cyanophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

ethyl 2-[5-[4-[(2R)-1-[[2,4-bis(4-methoxyphenyl)phenyl]methoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-cyanophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 1433.16 g/mol, XLogP of 18.00, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[4-[(2R)-1-[[2,4-bis(4-methoxyphenyl)phenyl]methoxy]-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxy-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-cyanophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 154620705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).