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

C26H18BrFN4O4S — CID 118157035

IUPAC(2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1OCc1cnccn1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C26H18BrFN4O4S/c27-22-21-24(31-14-32-25(21)37-23(22)15-5-7-17(28)8-6-15)36-20(26(33)34)11-16-3-1-2-4-19(16)35-13-18-12-29-9-10-30-18/h1-10,12,14,20H,11,13H2,(H,33,34)/t20-/m1/s1
InChIKeyPJNWJFNONFELGI-HXUWFJFHSA-N
MW581.42 g/mol
LogP5.70
Rot. Bonds9

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

(2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid (PubChem CID 118157035) has the molecular formula C26H18BrFN4O4S and a molecular weight of 581.42 g/mol. Its IUPAC name is (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid
PubChem CID118157035
Molecular FormulaC26H18BrFN4O4S
Molecular Weight581.42 g/mol
Exact Mass580.02
IUPAC Name(2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1OCc1cnccn1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C26H18BrFN4O4S/c27-22-21-24(31-14-32-25(21)37-23(22)15-5-7-17(28)8-6-15)36-20(26(33)34)11-16-3-1-2-4-19(16)35-13-18-12-29-9-10-30-18/h1-10,12,14,20H,11,13H2,(H,33,34)/t20-/m1/s1
InChIKeyPJNWJFNONFELGI-HXUWFJFHSA-N
XLogP5.70
TPSA107.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.42
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(pyrazin-2-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid (CID 118157035) is (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)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-(pyrazin-2-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid is O=C(O)[C@@H](Cc1ccccc1OCc1cnccn1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12.
What is the InChIKey of (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid?
The InChIKey is PJNWJFNONFELGI-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H18BrFN4O4S/c27-22-21-24(31-14-32-25(21)37-23(22)15-5-7-17(28)8-6-15)36-20(26(33)34)11-16-3-1-2-4-19(16)35-13-18-12-29-9-10-30-18/h1-10,12,14,20H,11,13H2,(H,33,34)/t20-/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-(pyrazin-2-ylmethoxy)phenyl]propanoic acid?
(2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid has a molecular weight of 581.42 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(pyrazin-2-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 118157035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).