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

C45H41ClFN7O5S — CID 162665022

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

(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-3-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid (PubChem CID 162665022) has the molecular formula C45H41ClFN7O5S and a molecular weight of 846.39 g/mol. Its IUPAC name is (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-3-ylpyrimidin-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-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-3-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid
• PubChem CID: 162665022
• Molecular Formula: C45H41ClFN7O5S
• Molecular Weight: 846.39 g/mol
• Exact Mass: 845.26
• IUPAC Name: (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-3-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid
• SMILES: Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnc(-c5cccnc5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
• InChI: InChI=1S/C45H41ClFN7O5S/c1-28-34(13-14-36(40(28)46)57-23-22-54-20-18-53(2)19-21-54)38-39-43(50-27-51-44(39)60-41(38)29-9-11-32(47)12-10-29)59-37(45(55)56)24-30-6-3-4-8-35(30)58-26-33-15-17-49-42(52-33)31-7-5-16-48-25-31/h3-17,25,27,37H,18-24,26H2,1-2H3,(H,55,56)/t37-/m1/s1
• InChIKey: POCVSEAWQYWYHQ-DIPNUNPCSA-N
• XLogP: 8.26
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.39
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-3-ylpyrimidin-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-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-3-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid (CID 162665022) is (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-3-ylpyrimidin-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-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-3-ylpyrimidin-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-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-3-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid is Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnc(-c5cccnc5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl.

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

The InChIKey is POCVSEAWQYWYHQ-DIPNUNPCSA-N. The full InChI is InChI=1S/C45H41ClFN7O5S/c1-28-34(13-14-36(40(28)46)57-23-22-54-20-18-53(2)19-21-54)38-39-43(50-27-51-44(39)60-41(38)29-9-11-32(47)12-10-29)59-37(45(55)56)24-30-6-3-4-8-35(30)58-26-33-15-17-49-42(52-33)31-7-5-16-48-25-31/h3-17,25,27,37H,18-24,26H2,1-2H3,(H,55,56)/t37-/m1/s1.

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

(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-3-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid has a molecular weight of 846.39 g/mol, XLogP of 8.26, 15 rotatable bonds, 1 hydrogen bond donors, and 12 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-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-3-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 162665022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).