ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate

C39H42ClFN4O6S — CID 131742940

About ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate

ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate (PubChem CID 131742940) has the molecular formula C39H42ClFN4O6S and a molecular weight of 749.31 g/mol. Its IUPAC name is ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate
• PubChem CID: 131742940
• Molecular Formula: C39H42ClFN4O6S
• Molecular Weight: 749.31 g/mol
• Exact Mass: 748.25
• IUPAC Name: ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate
• SMILES: CCOC(=O)[C@@H](Cc1ccccc1O)Oc1ncnc2sc(-c3ccc(F)c(COC)c3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12
• InChI: InChI=1S/C39H42ClFN4O6S/c1-5-49-39(47)32(21-25-8-6-7-9-30(25)46)51-37-34-33(36(52-38(34)43-23-42-37)26-10-12-29(41)27(20-26)22-48-4)28-11-13-31(35(40)24(28)2)50-19-18-45-16-14-44(3)15-17-45/h6-13,20,23,32,46H,5,14-19,21-22H2,1-4H3/t32-/m1/s1
• InChIKey: OLEHUSHSCNDJIX-JGCGQSQUSA-N
• XLogP: 7.16
• TPSA: 106.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.31
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate?

The IUPAC name of ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate (CID 131742940) is ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate.

What is the SMILES notation for ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate?

The canonical SMILES for ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate is CCOC(=O)[C@@H](Cc1ccccc1O)Oc1ncnc2sc(-c3ccc(F)c(COC)c3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12.

What is the InChIKey of ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate?

The InChIKey is OLEHUSHSCNDJIX-JGCGQSQUSA-N. The full InChI is InChI=1S/C39H42ClFN4O6S/c1-5-49-39(47)32(21-25-8-6-7-9-30(25)46)51-37-34-33(36(52-38(34)43-23-42-37)26-10-12-29(41)27(20-26)22-48-4)28-11-13-31(35(40)24(28)2)50-19-18-45-16-14-44(3)15-17-45/h6-13,20,23,32,46H,5,14-19,21-22H2,1-4H3/t32-/m1/s1.

What are the key properties of ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate?

ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate has a molecular weight of 749.31 g/mol, XLogP of 7.16, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-[4-fluoro-3-(methoxymethyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-hydroxyphenyl)propanoate is sourced from PubChem (CID 131742940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).