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

C47H41ClFN7O6S — CID 118157336

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

(2R)-2-[5-[3-chloro-2-cyano-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 118157336) has the molecular formula C47H41ClFN7O6S and a molecular weight of 886.41 g/mol. Its IUPAC name is (2R)-2-[5-[3-chloro-2-cyano-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[5-[3-chloro-2-cyano-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 118157336
• Molecular Formula: C47H41ClFN7O6S
• Molecular Weight: 886.41 g/mol
• Exact Mass: 885.25
• IUPAC Name: (2R)-2-[5-[3-chloro-2-cyano-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C#N)c23)C(=O)O)n1
• InChI: InChI=1S/C47H41ClFN7O6S/c1-55-19-21-56(22-20-55)23-24-60-38-16-15-33(35(26-50)42(38)48)40-41-45(52-28-53-46(41)63-43(40)29-11-13-31(49)14-12-29)62-39(47(57)58)25-30-7-3-5-9-36(30)61-27-32-17-18-51-44(54-32)34-8-4-6-10-37(34)59-2/h3-18,28,39H,19-25,27H2,1-2H3,(H,57,58)/t39-/m1/s1
• InChIKey: MPGNTMYBMKLTMX-LDLOPFEMSA-N
• XLogP: 8.43
• TPSA: 156.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.41
LogP ≤ 5	8.43
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-cyano-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of (2R)-2-[5-[3-chloro-2-cyano-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 118157336) is (2R)-2-[5-[3-chloro-2-cyano-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2R)-2-[5-[3-chloro-2-cyano-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C#N)c23)C(=O)O)n1.

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

The InChIKey is MPGNTMYBMKLTMX-LDLOPFEMSA-N. The full InChI is InChI=1S/C47H41ClFN7O6S/c1-55-19-21-56(22-20-55)23-24-60-38-16-15-33(35(26-50)42(38)48)40-41-45(52-28-53-46(41)63-43(40)29-11-13-31(49)14-12-29)62-39(47(57)58)25-30-7-3-5-9-36(30)61-27-32-17-18-51-44(54-32)34-8-4-6-10-37(34)59-2/h3-18,28,39H,19-25,27H2,1-2H3,(H,57,58)/t39-/m1/s1.

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

(2R)-2-[5-[3-chloro-2-cyano-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 886.41 g/mol, XLogP of 8.43, 16 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-cyano-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118157336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).