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

C13H9ClN4O2 — CID 140987852

IUPAC4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc(Nc2cccc(Cl)c2)c2cc[nH]c2n1
InChIInChI=1S/C13H9ClN4O2/c14-7-2-1-3-8(6-7)16-11-9-4-5-15-10(9)17-12(18-11)13(19)20/h1-6H,(H,19,20)(H2,15,16,17,18)
InChIKeyMSRFNRKFPMYTJM-UHFFFAOYSA-N
MW288.69 g/mol
LogP3.05
Rot. Bonds3

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

4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid (PubChem CID 140987852) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid
PubChem CID140987852
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc(Nc2cccc(Cl)c2)c2cc[nH]c2n1
InChIInChI=1S/C13H9ClN4O2/c14-7-2-1-3-8(6-7)16-11-9-4-5-15-10(9)17-12(18-11)13(19)20/h1-6H,(H,19,20)(H2,15,16,17,18)
InChIKeyMSRFNRKFPMYTJM-UHFFFAOYSA-N
XLogP3.05
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-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

Related Compounds

4-(3-chloroanilino)-6-methyl-1H-pyrrolo[3,2-c]pyridine-7-carboxylic acid
CID 69371562
4-(4-chloroanilino)-N-(3-chlorophenyl)quinazoline-2-carboxamide
CID 20966031
N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine
CID 11957767
N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide
CID 24986557
3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid
CID 158959245
4-(3-chloroanilino)pyrimidine-5-carboxylic acid
CID 28906082
3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine
CID 57429047
4-ethyl-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid
CID 82375464
2-(3-chloroanilino)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 63537134
2-N-(3-chlorophenyl)-4-N-phenylquinazoline-2,4-diamine
CID 46850879
3-amino-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 58485097
N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 56587846

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid (CID 140987852) is 4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid is O=C(O)c1nc(Nc2cccc(Cl)c2)c2cc[nH]c2n1.
What is the InChIKey of 4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid?
The InChIKey is MSRFNRKFPMYTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c14-7-2-1-3-8(6-7)16-11-9-4-5-15-10(9)17-12(18-11)13(19)20/h1-6H,(H,19,20)(H2,15,16,17,18).
What are the key properties of 4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid?
4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid has a molecular weight of 288.69 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 140987852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).