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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid

C39H34BrFN4O7S — CID 137499087

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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid (PubChem CID 137499087) has the molecular formula C39H34BrFN4O7S and a molecular weight of 801.69 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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
• PubChem CID: 137499087
• Molecular Formula: C39H34BrFN4O7S
• Molecular Weight: 801.69 g/mol
• Exact Mass: 800.13
• 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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccc(CC(=O)OC(C)(C)C)cc2CC(Oc2ncnc3sc(-c4ccc(F)cc4)c(Br)c23)C(=O)O)n1
• InChI: InChI=1S/C39H34BrFN4O7S/c1-39(2,3)52-31(46)18-22-9-14-28(50-20-26-15-16-42-35(45-26)27-7-5-6-8-29(27)49-4)24(17-22)19-30(38(47)48)51-36-32-33(40)34(53-37(32)44-21-43-36)23-10-12-25(41)13-11-23/h5-17,21,30H,18-20H2,1-4H3,(H,47,48)
• InChIKey: SKLYUFSNXUPEDT-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 142.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.69
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid (CID 137499087) 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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccc(CC(=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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?

The InChIKey is SKLYUFSNXUPEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34BrFN4O7S/c1-39(2,3)52-31(46)18-22-9-14-28(50-20-26-15-16-42-35(45-26)27-7-5-6-8-29(27)49-4)24(17-22)19-30(38(47)48)51-36-32-33(40)34(53-37(32)44-21-43-36)23-10-12-25(41)13-11-23/h5-17,21,30H,18-20H2,1-4H3,(H,47,48).

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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid has a molecular weight of 801.69 g/mol, XLogP of 8.26, 13 rotatable bonds, 1 hydrogen bond donors, and 11 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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid is sourced from PubChem (CID 137499087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).