2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]oxy-3-[2-[[2-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C47H44ClFN6O6S — CID 135322274

About 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]oxy-3-[2-[[2-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid

2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]oxy-3-[2-[[2-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 135322274) has the molecular formula C47H44ClFN6O6S and a molecular weight of 875.42 g/mol. Its IUPAC name is 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]oxy-3-[2-[[2-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]oxy-3-[2-[[2-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 135322274
• Molecular Formula: C47H44ClFN6O6S
• Molecular Weight: 875.42 g/mol
• Exact Mass: 874.27
• IUPAC Name: 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]oxy-3-[2-[[2-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: Cc1c(-c2c(-c3ccc(F)cc3)sc3nccc(OC(Cc4ccccc4OCc4ccnc(-c5cncc(CO)c5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
• InChI: InChI=1S/C47H44ClFN6O6S/c1-29-36(11-12-39(43(29)48)59-22-21-55-19-17-54(2)18-20-55)41-42-38(14-16-52-46(42)62-44(41)31-7-9-34(49)10-8-31)61-40(47(57)58)24-32-5-3-4-6-37(32)60-28-35-13-15-51-45(53-35)33-23-30(27-56)25-50-26-33/h3-16,23,25-26,40,56H,17-22,24,27-28H2,1-2H3,(H,57,58)
• InChIKey: LMQHUMFGRQJYIU-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 143.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.42
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]oxy-3-[2-[[2-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]oxy-3-[2-[[2-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 135322274) is 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]oxy-3-[2-[[2-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]oxy-3-[2-[[2-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]oxy-3-[2-[[2-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid is Cc1c(-c2c(-c3ccc(F)cc3)sc3nccc(OC(Cc4ccccc4OCc4ccnc(-c5cncc(CO)c5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl.

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

The InChIKey is LMQHUMFGRQJYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44ClFN6O6S/c1-29-36(11-12-39(43(29)48)59-22-21-55-19-17-54(2)18-20-55)41-42-38(14-16-52-46(42)62-44(41)31-7-9-34(49)10-8-31)61-40(47(57)58)24-32-5-3-4-6-37(32)60-28-35-13-15-51-45(53-35)33-23-30(27-56)25-50-26-33/h3-16,23,25-26,40,56H,17-22,24,27-28H2,1-2H3,(H,57,58).

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

2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]oxy-3-[2-[[2-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 875.42 g/mol, XLogP of 8.36, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[2,3-b]pyridin-4-yl]oxy-3-[2-[[2-[5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 135322274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).