7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C12H15N3O3S — CID 175544012

IUPAC7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOCC(C)n1c(C(=O)O)cc2cnc(SC)nc21
InChIInChI=1S/C12H15N3O3S/c1-7(6-18-2)15-9(11(16)17)4-8-5-13-12(19-3)14-10(8)15/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyQUVAAGUSISFDSF-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.06
Rot. Bonds5

About 7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 175544012) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID175544012
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOCC(C)n1c(C(=O)O)cc2cnc(SC)nc21
InChIInChI=1S/C12H15N3O3S/c1-7(6-18-2)15-9(11(16)17)4-8-5-13-12(19-3)14-10(8)15/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyQUVAAGUSISFDSF-UHFFFAOYSA-N
XLogP2.06
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 175544012) is 7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is COCC(C)n1c(C(=O)O)cc2cnc(SC)nc21.
What is the InChIKey of 7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is QUVAAGUSISFDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7(6-18-2)15-9(11(16)17)4-8-5-13-12(19-3)14-10(8)15/h4-5,7H,6H2,1-3H3,(H,16,17).
What are the key properties of 7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methoxypropan-2-yl)-2-methylsulfanylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 175544012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).