4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C14H13N5O4S — CID 54675418

IUPAC4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(C(=O)O)cc23)c1
InChIInChI=1S/C14H13N5O4S/c1-15-24(22,23)9-4-2-3-8(5-9)18-12-10-6-11(14(20)21)19-13(10)17-7-16-12/h2-7,15H,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyAYUVTOFTSPATMT-UHFFFAOYSA-N
MW347.36 g/mol
LogP1.31
Rot. Bonds5

About 4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 54675418) has the molecular formula C14H13N5O4S and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID54675418
Molecular FormulaC14H13N5O4S
Molecular Weight347.36 g/mol
Exact Mass347.07
IUPAC Name4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(C(=O)O)cc23)c1
InChIInChI=1S/C14H13N5O4S/c1-15-24(22,23)9-4-2-3-8(5-9)18-12-10-6-11(14(20)21)19-13(10)17-7-16-12/h2-7,15H,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyAYUVTOFTSPATMT-UHFFFAOYSA-N
XLogP1.31
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 54675418) is 4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(C(=O)O)cc23)c1.
What is the InChIKey of 4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is AYUVTOFTSPATMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4S/c1-15-24(22,23)9-4-2-3-8(5-9)18-12-10-6-11(14(20)21)19-13(10)17-7-16-12/h2-7,15H,1H3,(H,20,21)(H2,16,17,18,19).
What are the key properties of 4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 347.36 g/mol, XLogP of 1.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 54675418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).