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

C17H19N5O4S — CID 69038581

IUPAC4-[3-(butylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
SMILESCCCCNS(=O)(=O)c1cccc(Nc2ncnc3c2ccn3C(=O)O)c1
InChIInChI=1S/C17H19N5O4S/c1-2-3-8-20-27(25,26)13-6-4-5-12(10-13)21-15-14-7-9-22(17(23)24)16(14)19-11-18-15/h4-7,9-11,20H,2-3,8H2,1H3,(H,23,24)(H,18,19,21)
InChIKeyFWHOPKHEEXKHEH-UHFFFAOYSA-N
MW389.44 g/mol
LogP2.78
Rot. Bonds7

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

4-[3-(butylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 69038581) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is 4-[3-(butylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-[3-(butylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
PubChem CID69038581
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name4-[3-(butylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
SMILESCCCCNS(=O)(=O)c1cccc(Nc2ncnc3c2ccn3C(=O)O)c1
InChIInChI=1S/C17H19N5O4S/c1-2-3-8-20-27(25,26)13-6-4-5-12(10-13)21-15-14-7-9-22(17(23)24)16(14)19-11-18-15/h4-7,9-11,20H,2-3,8H2,1H3,(H,23,24)(H,18,19,21)
InChIKeyFWHOPKHEEXKHEH-UHFFFAOYSA-N
XLogP2.78
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(dimethylamino)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
CID 69034806
4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
CID 69038949
N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide
CID 47084317
N-[3-(butylsulfamoyl)phenyl]-3-chlorocyclobutane-1-carboxamide
CID 126830291
N-[3-(butylsulfamoyl)phenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8510926
N-[3-(butylsulfamoyl)phenyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 24513463
N-[3-(butylsulfamoyl)phenyl]-2-(2,4-dichlorophenyl)acetamide
CID 17419461
N-[3-(butylsulfamoyl)phenyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 24612056
3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide
CID 58891056
N-[3-(butylsulfamoyl)phenyl]-3-chloro-4,5-dimethoxybenzamide
CID 27992662
1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122074858
2,4-bis[4-(3-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]pentan-3-one
CID 140999197

Frequently Asked Questions

What is the IUPAC name of 4-[3-(butylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-[3-(butylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid (CID 69038581) is 4-[3-(butylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-[3-(butylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-[3-(butylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid is CCCCNS(=O)(=O)c1cccc(Nc2ncnc3c2ccn3C(=O)O)c1.
What is the InChIKey of 4-[3-(butylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
The InChIKey is FWHOPKHEEXKHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-2-3-8-20-27(25,26)13-6-4-5-12(10-13)21-15-14-7-9-22(17(23)24)16(14)19-11-18-15/h4-7,9-11,20H,2-3,8H2,1H3,(H,23,24)(H,18,19,21).
What are the key properties of 4-[3-(butylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
4-[3-(butylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 389.44 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(butylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 69038581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).