2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C47H45ClFN7O6 — CID 172652822

About 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 172652822) has the molecular formula C47H45ClFN7O6 and a molecular weight of 858.37 g/mol. Its IUPAC name is 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 172652822
• Molecular Formula: C47H45ClFN7O6
• Molecular Weight: 858.37 g/mol
• Exact Mass: 857.31
• IUPAC Name: 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccccc2CC(Oc2ncnn3cc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
• InChI: InChI=1S/C47H45ClFN7O6/c1-30-35(16-17-40(43(30)48)60-25-24-55-22-20-54(2)21-23-55)42-37(31-12-14-33(49)15-13-31)27-56-44(42)46(51-29-52-56)62-41(47(57)58)26-32-8-4-6-10-38(32)61-28-34-18-19-50-45(53-34)36-9-5-7-11-39(36)59-3/h4-19,27,29,41H,20-26,28H2,1-3H3,(H,57,58)
• InChIKey: RZFHVQOYGCVTAG-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 136.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.37
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 172652822) is 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccccc2CC(Oc2ncnn3cc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1.

What is the InChIKey of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is RZFHVQOYGCVTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45ClFN7O6/c1-30-35(16-17-40(43(30)48)60-25-24-55-22-20-54(2)21-23-55)42-37(31-12-14-33(49)15-13-31)27-56-44(42)46(51-29-52-56)62-41(47(57)58)26-32-8-4-6-10-38(32)61-28-34-18-19-50-45(53-34)36-9-5-7-11-39(36)59-3/h4-19,27,29,41H,20-26,28H2,1-3H3,(H,57,58).

What are the key properties of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 858.37 g/mol, XLogP of 7.91, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 172652822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).