2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid

C24H23N5O4S — CID 68627694

IUPAC2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc3cnc(Nc4ccc(C5CCCN5C(=O)O)cc4)nc32)cc1
InChIInChI=1S/C24H23N5O4S/c1-34(32,33)20-10-8-19(9-11-20)28-14-12-17-15-25-23(27-22(17)28)26-18-6-4-16(5-7-18)21-3-2-13-29(21)24(30)31/h4-12,14-15,21H,2-3,13H2,1H3,(H,30,31)(H,25,26,27)
InChIKeyQTUVBNHHTCSZLV-UHFFFAOYSA-N
MW477.55 g/mol
LogP4.38
Rot. Bonds5

About 2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid

2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid (PubChem CID 68627694) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid
PubChem CID68627694
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc3cnc(Nc4ccc(C5CCCN5C(=O)O)cc4)nc32)cc1
InChIInChI=1S/C24H23N5O4S/c1-34(32,33)20-10-8-19(9-11-20)28-14-12-17-15-25-23(27-22(17)28)26-18-6-4-16(5-7-18)21-3-2-13-29(21)24(30)31/h4-12,14-15,21H,2-3,13H2,1H3,(H,30,31)(H,25,26,27)
InChIKeyQTUVBNHHTCSZLV-UHFFFAOYSA-N
XLogP4.38
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid (CID 68627694) is 2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid is CS(=O)(=O)c1ccc(-n2ccc3cnc(Nc4ccc(C5CCCN5C(=O)O)cc4)nc32)cc1.
What is the InChIKey of 2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid?
The InChIKey is QTUVBNHHTCSZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-34(32,33)20-10-8-19(9-11-20)28-14-12-17-15-25-23(27-22(17)28)26-18-6-4-16(5-7-18)21-3-2-13-29(21)24(30)31/h4-12,14-15,21H,2-3,13H2,1H3,(H,30,31)(H,25,26,27).
What are the key properties of 2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid?
2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid has a molecular weight of 477.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68627694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).