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

C32H21BrF2N4O4S — CID 118157255

IUPAC(2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-fluorophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1OCc1ccnc(-c2ccccc2F)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C32H21BrF2N4O4S/c33-27-26-30(37-17-38-31(26)44-28(27)18-9-11-20(34)12-10-18)43-25(32(40)41)15-19-5-1-4-8-24(19)42-16-21-13-14-36-29(39-21)22-6-2-3-7-23(22)35/h1-14,17,25H,15-16H2,(H,40,41)/t25-/m1/s1
InChIKeyGDYAFINGCWGTBY-RUZDIDTESA-N
MW675.51 g/mol
LogP7.51
Rot. Bonds10

About (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-fluorophenyl)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-fluorophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 118157255) has the molecular formula C32H21BrF2N4O4S and a molecular weight of 675.51 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-fluorophenyl)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-fluorophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID118157255
Molecular FormulaC32H21BrF2N4O4S
Molecular Weight675.51 g/mol
Exact Mass674.04
IUPAC Name(2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-fluorophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1OCc1ccnc(-c2ccccc2F)n1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C32H21BrF2N4O4S/c33-27-26-30(37-17-38-31(26)44-28(27)18-9-11-20(34)12-10-18)43-25(32(40)41)15-19-5-1-4-8-24(19)42-16-21-13-14-36-29(39-21)22-6-2-3-7-23(22)35/h1-14,17,25H,15-16H2,(H,40,41)/t25-/m1/s1
InChIKeyGDYAFINGCWGTBY-RUZDIDTESA-N
XLogP7.51
TPSA107.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.51
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 118157255) is (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is O=C(O)[C@@H](Cc1ccccc1OCc1ccnc(-c2ccccc2F)n1)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-[[2-(2-fluorophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is GDYAFINGCWGTBY-RUZDIDTESA-N. The full InChI is InChI=1S/C32H21BrF2N4O4S/c33-27-26-30(37-17-38-31(26)44-28(27)18-9-11-20(34)12-10-18)43-25(32(40)41)15-19-5-1-4-8-24(19)42-16-21-13-14-36-29(39-21)22-6-2-3-7-23(22)35/h1-14,17,25H,15-16H2,(H,40,41)/t25-/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-fluorophenyl)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-fluorophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 675.51 g/mol, XLogP of 7.51, 10 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-[[2-(2-fluorophenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118157255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).