(2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C33H24BrFN4O5S — CID 118157059

IUPAC(2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(Br)c23)C(=O)O)n1
InChIInChI=1S/C33H24BrFN4O5S/c1-42-25-9-5-3-7-23(25)30-36-15-14-22(39-30)17-43-24-8-4-2-6-20(24)16-26(33(40)41)44-31-27-28(34)29(45-32(27)38-18-37-31)19-10-12-21(35)13-11-19/h2-15,18,26H,16-17H2,1H3,(H,40,41)/t26-/m1/s1
InChIKeyINBLXWTXICCFQG-AREMUKBSSA-N
MW687.55 g/mol
LogP7.38
Rot. Bonds11

About (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

(2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 118157059) has the molecular formula C33H24BrFN4O5S and a molecular weight of 687.55 g/mol. Its IUPAC name is (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID118157059
Molecular FormulaC33H24BrFN4O5S
Molecular Weight687.55 g/mol
Exact Mass686.06
IUPAC Name(2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(Br)c23)C(=O)O)n1
InChIInChI=1S/C33H24BrFN4O5S/c1-42-25-9-5-3-7-23(25)30-36-15-14-22(39-30)17-43-24-8-4-2-6-20(24)16-26(33(40)41)44-31-27-28(34)29(45-32(27)38-18-37-31)19-10-12-21(35)13-11-19/h2-15,18,26H,16-17H2,1H3,(H,40,41)/t26-/m1/s1
InChIKeyINBLXWTXICCFQG-AREMUKBSSA-N
XLogP7.38
TPSA116.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.55
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 118157059) is (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(Br)c23)C(=O)O)n1.
What is the InChIKey of (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is INBLXWTXICCFQG-AREMUKBSSA-N. The full InChI is InChI=1S/C33H24BrFN4O5S/c1-42-25-9-5-3-7-23(25)30-36-15-14-22(39-30)17-43-24-8-4-2-6-20(24)16-26(33(40)41)44-31-27-28(34)29(45-32(27)38-18-37-31)19-10-12-21(35)13-11-19/h2-15,18,26H,16-17H2,1H3,(H,40,41)/t26-/m1/s1.
What are the key properties of (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
(2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 687.55 g/mol, XLogP of 7.38, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118157059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).