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

C28H22BrFN4O4S — CID 131742824

IUPACethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1OCc1cnccn1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C28H22BrFN4O4S/c1-2-36-28(35)22(13-18-5-3-4-6-21(18)37-15-20-14-31-11-12-32-20)38-26-23-24(29)25(39-27(23)34-16-33-26)17-7-9-19(30)10-8-17/h3-12,14,16,22H,2,13,15H2,1H3/t22-/m1/s1
InChIKeyKVONPKRCVXKDIL-JOCHJYFZSA-N
MW609.48 g/mol
LogP6.18
Rot. Bonds10

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

ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoate (PubChem CID 131742824) has the molecular formula C28H22BrFN4O4S and a molecular weight of 609.48 g/mol. Its IUPAC name is ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoate
PubChem CID131742824
Molecular FormulaC28H22BrFN4O4S
Molecular Weight609.48 g/mol
Exact Mass608.05
IUPAC Nameethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1OCc1cnccn1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C28H22BrFN4O4S/c1-2-36-28(35)22(13-18-5-3-4-6-21(18)37-15-20-14-31-11-12-32-20)38-26-23-24(29)25(39-27(23)34-16-33-26)17-7-9-19(30)10-8-17/h3-12,14,16,22H,2,13,15H2,1H3/t22-/m1/s1
InChIKeyKVONPKRCVXKDIL-JOCHJYFZSA-N
XLogP6.18
TPSA96.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.48
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoate?
The IUPAC name of ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoate (CID 131742824) is ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoate is CCOC(=O)[C@@H](Cc1ccccc1OCc1cnccn1)Oc1ncnc2sc(-c3ccc(F)cc3)c(Br)c12.
What is the InChIKey of ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoate?
The InChIKey is KVONPKRCVXKDIL-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H22BrFN4O4S/c1-2-36-28(35)22(13-18-5-3-4-6-21(18)37-15-20-14-31-11-12-32-20)38-26-23-24(29)25(39-27(23)34-16-33-26)17-7-9-19(30)10-8-17/h3-12,14,16,22H,2,13,15H2,1H3/t22-/m1/s1.
What are the key properties of ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoate?
ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoate has a molecular weight of 609.48 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoate is sourced from PubChem (CID 131742824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).