7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C14H10FN3O2S — CID 59643085

IUPAC7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCSc1ncc2cc(C(=O)O)n(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C14H10FN3O2S/c1-21-14-16-7-8-6-11(13(19)20)18(12(8)17-14)10-4-2-9(15)3-5-10/h2-7H,1H3,(H,19,20)
InChIKeyXDDZWSDHKMUTNY-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.98
Rot. Bonds3

About 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 59643085) has the molecular formula C14H10FN3O2S and a molecular weight of 303.32 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID59643085
Molecular FormulaC14H10FN3O2S
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCSc1ncc2cc(C(=O)O)n(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C14H10FN3O2S/c1-21-14-16-7-8-6-11(13(19)20)18(12(8)17-14)10-4-2-9(15)3-5-10/h2-7H,1H3,(H,19,20)
InChIKeyXDDZWSDHKMUTNY-UHFFFAOYSA-N
XLogP2.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 59643085) is 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CSc1ncc2cc(C(=O)O)n(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is XDDZWSDHKMUTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S/c1-21-14-16-7-8-6-11(13(19)20)18(12(8)17-14)10-4-2-9(15)3-5-10/h2-7H,1H3,(H,19,20).
What are the key properties of 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 59643085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).