4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine

C13H12N4OS — CID 24799078

IUPAC4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccnc2[nH]cc(-c3ccnc(SC)n3)c12
InChIInChI=1S/C13H12N4OS/c1-18-10-4-6-14-12-11(10)8(7-16-12)9-3-5-15-13(17-9)19-2/h3-7H,1-2H3,(H,14,16)
InChIKeyAJLTWCLIFVXAEJ-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.75
Rot. Bonds3

About 4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine

4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 24799078) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID24799078
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccnc2[nH]cc(-c3ccnc(SC)n3)c12
InChIInChI=1S/C13H12N4OS/c1-18-10-4-6-14-12-11(10)8(7-16-12)9-3-5-15-13(17-9)19-2/h3-7H,1-2H3,(H,14,16)
InChIKeyAJLTWCLIFVXAEJ-UHFFFAOYSA-N
XLogP2.75
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 24799078) is 4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine is COc1ccnc2[nH]cc(-c3ccnc(SC)n3)c12.
What is the InChIKey of 4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is AJLTWCLIFVXAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-18-10-4-6-14-12-11(10)8(7-16-12)9-3-5-15-13(17-9)19-2/h3-7H,1-2H3,(H,14,16).
What are the key properties of 4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 272.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 24799078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).