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-(oxan-2-yloxy)phenyl]propanoate

C44H50ClFN4O7S — CID 131742939

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-(oxan-2-yloxy)phenyl]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-(oxan-2-yloxy)phenyl]propanoate (PubChem CID 131742939) has the molecular formula C44H50ClFN4O7S and a molecular weight of 833.42 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-(oxan-2-yloxy)phenyl]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-(oxan-2-yloxy)phenyl]propanoate
• PubChem CID: 131742939
• Molecular Formula: C44H50ClFN4O7S
• Molecular Weight: 833.42 g/mol
• Exact Mass: 832.31
• 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-(oxan-2-yloxy)phenyl]propanoate
• SMILES: CCOC(=O)[C@@H](Cc1ccccc1OC1CCCCO1)Oc1ncnc2sc(-c3ccc(F)c(COC)c3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12
• InChI: InChI=1S/C44H50ClFN4O7S/c1-5-53-44(51)36(25-29-10-6-7-11-34(29)56-37-12-8-9-22-55-37)57-42-39-38(41(58-43(39)48-27-47-42)30-13-15-33(46)31(24-30)26-52-4)32-14-16-35(40(45)28(32)2)54-23-21-50-19-17-49(3)18-20-50/h6-7,10-11,13-16,24,27,36-37H,5,8-9,12,17-23,25-26H2,1-4H3/t36-,37?/m1/s1
• InChIKey: JMYTXXQDHWOMID-RKROREJRSA-N
• XLogP: 8.36
• TPSA: 104.71 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.42
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-(oxan-2-yloxy)phenyl]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-(oxan-2-yloxy)phenyl]propanoate (CID 131742939) 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-(oxan-2-yloxy)phenyl]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-(oxan-2-yloxy)phenyl]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-(oxan-2-yloxy)phenyl]propanoate is CCOC(=O)[C@@H](Cc1ccccc1OC1CCCCO1)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-(oxan-2-yloxy)phenyl]propanoate?

The InChIKey is JMYTXXQDHWOMID-RKROREJRSA-N. The full InChI is InChI=1S/C44H50ClFN4O7S/c1-5-53-44(51)36(25-29-10-6-7-11-34(29)56-37-12-8-9-22-55-37)57-42-39-38(41(58-43(39)48-27-47-42)30-13-15-33(46)31(24-30)26-52-4)32-14-16-35(40(45)28(32)2)54-23-21-50-19-17-49(3)18-20-50/h6-7,10-11,13-16,24,27,36-37H,5,8-9,12,17-23,25-26H2,1-4H3/t36-,37?/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-(oxan-2-yloxy)phenyl]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-(oxan-2-yloxy)phenyl]propanoate has a molecular weight of 833.42 g/mol, XLogP of 8.36, 16 rotatable bonds, 0 hydrogen bond donors, and 12 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-(oxan-2-yloxy)phenyl]propanoate is sourced from PubChem (CID 131742939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).