2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid

C23H23N5O5S — CID 121320436

IUPAC2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
SMILESCOc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccn(C(=O)O)c2n1
InChIInChI=1S/C23H23N5O5S/c1-14(2)34(31,32)19-11-7-5-9-17(19)24-20-15-12-13-28(23(29)30)21(15)27-22(26-20)25-16-8-4-6-10-18(16)33-3/h4-14H,1-3H3,(H,29,30)(H2,24,25,26,27)
InChIKeyXFGRMINXTSDNCX-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.64
Rot. Bonds7

About 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid

2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 121320436) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
PubChem CID121320436
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
SMILESCOc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccn(C(=O)O)c2n1
InChIInChI=1S/C23H23N5O5S/c1-14(2)34(31,32)19-11-7-5-9-17(19)24-20-15-12-13-28(23(29)30)21(15)27-22(26-20)25-16-8-4-6-10-18(16)33-3/h4-14H,1-3H3,(H,29,30)(H2,24,25,26,27)
InChIKeyXFGRMINXTSDNCX-UHFFFAOYSA-N
XLogP4.64
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-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 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid (CID 121320436) is 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid is COc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccn(C(=O)O)c2n1.
What is the InChIKey of 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
The InChIKey is XFGRMINXTSDNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S/c1-14(2)34(31,32)19-11-7-5-9-17(19)24-20-15-12-13-28(23(29)30)21(15)27-22(26-20)25-16-8-4-6-10-18(16)33-3/h4-14H,1-3H3,(H,29,30)(H2,24,25,26,27).
What are the key properties of 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 481.53 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 121320436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).