(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyethyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C41H42ClFN6O7S — CID 162676858

About (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyethyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyethyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 162676858) has the molecular formula C41H42ClFN6O7S and a molecular weight of 817.34 g/mol. Its IUPAC name is (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyethyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyethyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 162676858
• Molecular Formula: C41H42ClFN6O7S
• Molecular Weight: 817.34 g/mol
• Exact Mass: 816.25
• IUPAC Name: (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyethyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COCCc1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)o4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
• InChI: InChI=1S/C41H42ClFN6O7S/c1-25-28(8-9-30(37(25)42)53-21-19-49-17-15-48(2)16-18-49)35-36-39(45-24-46-40(36)57-38(35)31-10-11-33(43)55-31)56-32(41(50)51)22-26-6-4-5-7-29(26)54-23-27-12-14-44-34(47-27)13-20-52-3/h4-12,14,24,32H,13,15-23H2,1-3H3,(H,50,51)/t32-/m1/s1
• InChIKey: BIPFXVKZPSNADH-JGCGQSQUSA-N
• XLogP: 6.98
• TPSA: 145.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.34
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyethyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 162676858) is (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyethyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyethyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COCCc1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)o4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1.

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

The InChIKey is BIPFXVKZPSNADH-JGCGQSQUSA-N. The full InChI is InChI=1S/C41H42ClFN6O7S/c1-25-28(8-9-30(37(25)42)53-21-19-49-17-15-48(2)16-18-49)35-36-39(45-24-46-40(36)57-38(35)31-10-11-33(43)55-31)56-32(41(50)51)22-26-6-4-5-7-29(26)54-23-27-12-14-44-34(47-27)13-20-52-3/h4-12,14,24,32H,13,15-23H2,1-3H3,(H,50,51)/t32-/m1/s1.

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

(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyethyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 817.34 g/mol, XLogP of 6.98, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyethyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 162676858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).