2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid

C34H33Cl2FN4O6S — CID 138706373

About 2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid

2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid (PubChem CID 138706373) has the molecular formula C34H33Cl2FN4O6S and a molecular weight of 715.63 g/mol. Its IUPAC name is 2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid
• PubChem CID: 138706373
• Molecular Formula: C34H33Cl2FN4O6S
• Molecular Weight: 715.63 g/mol
• Exact Mass: 714.15
• IUPAC Name: 2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid
• SMILES: COc1cc(F)ccc1CC(Oc1ncnc2sc(-c3ccc(Cl)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
• InChI: InChI=1S/C34H33Cl2FN4O6S/c1-19-22(6-7-23(30(19)36)45-15-14-41-12-10-40(2)11-13-41)28-29-32(38-18-39-33(29)48-31(28)24-8-9-27(35)46-24)47-26(34(42)43)16-20-4-5-21(37)17-25(20)44-3/h4-9,17-18,26H,10-16H2,1-3H3,(H,42,43)
• InChIKey: OZNUICNPCZTKDU-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.63
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid?

The IUPAC name of 2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid (CID 138706373) is 2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid.

What is the SMILES notation for 2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid?

The canonical SMILES for 2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid is COc1cc(F)ccc1CC(Oc1ncnc2sc(-c3ccc(Cl)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O.

What is the InChIKey of 2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid?

The InChIKey is OZNUICNPCZTKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2FN4O6S/c1-19-22(6-7-23(30(19)36)45-15-14-41-12-10-40(2)11-13-41)28-29-32(38-18-39-33(29)48-31(28)24-8-9-27(35)46-24)47-26(34(42)43)16-20-4-5-21(37)17-25(20)44-3/h4-9,17-18,26H,10-16H2,1-3H3,(H,42,43).

What are the key properties of 2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid?

2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid has a molecular weight of 715.63 g/mol, XLogP of 7.08, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(5-chlorofuran-2-yl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-(4-fluoro-2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 138706373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).