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

C14H11N3O2 — CID 82375437

IUPAC4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ccc(-c2ncnc3[nH]c(C(=O)O)cc23)cc1
InChIInChI=1S/C14H11N3O2/c1-8-2-4-9(5-3-8)12-10-6-11(14(18)19)17-13(10)16-7-15-12/h2-7H,1H3,(H,18,19)(H,15,16,17)
InChIKeyYRKAKZAQDXSSRA-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.63
Rot. Bonds2

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

4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 82375437) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID82375437
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ccc(-c2ncnc3[nH]c(C(=O)O)cc23)cc1
InChIInChI=1S/C14H11N3O2/c1-8-2-4-9(5-3-8)12-10-6-11(14(18)19)17-13(10)16-7-15-12/h2-7H,1H3,(H,18,19)(H,15,16,17)
InChIKeyYRKAKZAQDXSSRA-UHFFFAOYSA-N
XLogP2.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4-methylphenyl)-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-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 82375437) is 4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is Cc1ccc(-c2ncnc3[nH]c(C(=O)O)cc23)cc1.
What is the InChIKey of 4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is YRKAKZAQDXSSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-8-2-4-9(5-3-8)12-10-6-11(14(18)19)17-13(10)16-7-15-12/h2-7H,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 82375437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).