2-[5-(3-fluoro-4-formyl-2-methoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-5-[[2-(4-methylpiperazin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid

C54H55F2N7O9S — CID 137498830

About 2-[5-(3-fluoro-4-formyl-2-methoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-5-[[2-(4-methylpiperazin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid

2-[5-(3-fluoro-4-formyl-2-methoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-5-[[2-(4-methylpiperazin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid (PubChem CID 137498830) has the molecular formula C54H55F2N7O9S and a molecular weight of 1016.14 g/mol. Its IUPAC name is 2-[5-(3-fluoro-4-formyl-2-methoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-5-[[2-(4-methylpiperazin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[5-(3-fluoro-4-formyl-2-methoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-5-[[2-(4-methylpiperazin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid
• PubChem CID: 137498830
• Molecular Formula: C54H55F2N7O9S
• Molecular Weight: 1016.14 g/mol
• Exact Mass: 1015.38
• IUPAC Name: 2-[5-(3-fluoro-4-formyl-2-methoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-5-[[2-(4-methylpiperazin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccc(CN(CCN3CCN(C)CC3)C(=O)OC(C)(C)C)cc2CC(Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(C=O)c(F)c4OC)c23)C(=O)O)n1
• InChI: InChI=1S/C54H55F2N7O9S/c1-54(2,3)72-53(67)63(26-25-62-23-21-61(4)22-24-62)29-33-11-18-41(70-31-38-19-20-57-49(60-38)39-9-7-8-10-42(39)68-5)36(27-33)28-43(52(65)66)71-50-45-44(40-17-14-35(30-64)46(56)47(40)69-6)48(73-51(45)59-32-58-50)34-12-15-37(55)16-13-34/h7-20,27,30,32,43H,21-26,28-29,31H2,1-6H3,(H,65,66)
• InChIKey: XVOIWVBECUGJCQ-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 178.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.14
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluoro-4-formyl-2-methoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-5-[[2-(4-methylpiperazin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid?

The IUPAC name of 2-[5-(3-fluoro-4-formyl-2-methoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-5-[[2-(4-methylpiperazin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid (CID 137498830) is 2-[5-(3-fluoro-4-formyl-2-methoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-5-[[2-(4-methylpiperazin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[5-(3-fluoro-4-formyl-2-methoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-5-[[2-(4-methylpiperazin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid?

The canonical SMILES for 2-[5-(3-fluoro-4-formyl-2-methoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-5-[[2-(4-methylpiperazin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccc(CN(CCN3CCN(C)CC3)C(=O)OC(C)(C)C)cc2CC(Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(C=O)c(F)c4OC)c23)C(=O)O)n1.

What is the InChIKey of 2-[5-(3-fluoro-4-formyl-2-methoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-5-[[2-(4-methylpiperazin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid?

The InChIKey is XVOIWVBECUGJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55F2N7O9S/c1-54(2,3)72-53(67)63(26-25-62-23-21-61(4)22-24-62)29-33-11-18-41(70-31-38-19-20-57-49(60-38)39-9-7-8-10-42(39)68-5)36(27-33)28-43(52(65)66)71-50-45-44(40-17-14-35(30-64)46(56)47(40)69-6)48(73-51(45)59-32-58-50)34-12-15-37(55)16-13-34/h7-20,27,30,32,43H,21-26,28-29,31H2,1-6H3,(H,65,66).

What are the key properties of 2-[5-(3-fluoro-4-formyl-2-methoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-5-[[2-(4-methylpiperazin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid?

2-[5-(3-fluoro-4-formyl-2-methoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-5-[[2-(4-methylpiperazin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 1016.14 g/mol, XLogP of 9.23, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-fluoro-4-formyl-2-methoxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-5-[[2-(4-methylpiperazin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 137498830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).