2-[5-bromo-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

C46H49BrFN7O7S — CID 137498949

About 2-[5-bromo-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-bromo-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 137498949) has the molecular formula C46H49BrFN7O7S and a molecular weight of 942.91 g/mol. Its IUPAC name is 2-[5-bromo-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-bromo-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: 137498949
• Molecular Formula: C46H49BrFN7O7S
• Molecular Weight: 942.91 g/mol
• Exact Mass: 941.26
• IUPAC Name: 2-[5-bromo-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(Br)c23)C(=O)O)n1
• InChI: InChI=1S/C46H49BrFN7O7S/c1-46(2,3)62-45(58)55(23-22-54-20-18-53(4)19-21-54)26-29-10-15-35(60-27-33-16-17-49-41(52-33)34-8-6-7-9-36(34)59-5)31(24-29)25-37(44(56)57)61-42-38-39(47)40(63-43(38)51-28-50-42)30-11-13-32(48)14-12-30/h6-17,24,28,37H,18-23,25-27H2,1-5H3,(H,56,57)
• InChIKey: FXNDKKMGIOASAO-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 152.57 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	942.91
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-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-bromo-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 137498949) is 2-[5-bromo-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-bromo-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-bromo-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(Br)c23)C(=O)O)n1.

What is the InChIKey of 2-[5-bromo-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 FXNDKKMGIOASAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49BrFN7O7S/c1-46(2,3)62-45(58)55(23-22-54-20-18-53(4)19-21-54)26-29-10-15-35(60-27-33-16-17-49-41(52-33)34-8-6-7-9-36(34)59-5)31(24-29)25-37(44(56)57)61-42-38-39(47)40(63-43(38)51-28-50-42)30-11-13-32(48)14-12-30/h6-17,24,28,37H,18-23,25-27H2,1-5H3,(H,56,57).

What are the key properties of 2-[5-bromo-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-bromo-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 942.91 g/mol, XLogP of 8.36, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-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 137498949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).