4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C13H9FN4O2 — CID 134538290

IUPAC4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESNc1ccc(F)c(-c2ncnc3[nH]cc(C(=O)O)c23)c1
InChIInChI=1S/C13H9FN4O2/c14-9-2-1-6(15)3-7(9)11-10-8(13(19)20)4-16-12(10)18-5-17-11/h1-5H,15H2,(H,19,20)(H,16,17,18)
InChIKeyBRUPPIWJKGQGCG-UHFFFAOYSA-N
MW272.24 g/mol
LogP2.04
Rot. Bonds2

About 4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 134538290) has the molecular formula C13H9FN4O2 and a molecular weight of 272.24 g/mol. Its IUPAC name is 4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID134538290
Molecular FormulaC13H9FN4O2
Molecular Weight272.24 g/mol
Exact Mass272.07
IUPAC Name4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESNc1ccc(F)c(-c2ncnc3[nH]cc(C(=O)O)c23)c1
InChIInChI=1S/C13H9FN4O2/c14-9-2-1-6(15)3-7(9)11-10-8(13(19)20)4-16-12(10)18-5-17-11/h1-5H,15H2,(H,19,20)(H,16,17,18)
InChIKeyBRUPPIWJKGQGCG-UHFFFAOYSA-N
XLogP2.04
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538304
4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538313
4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538031
4-amino-2-(2,5-difluorophenyl)benzoic acid
CID 176681877
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538252
4-amino-2-(5-amino-2-carboxyphenyl)benzoic acid
CID 22096985
4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538180
1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone
CID 21081505
4-methoxy-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 53412885
4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538195
2-amino-5-(2,5-difluorophenyl)pyridine-4-carboxylic acid
CID 53223084
4-amino-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 83877917

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 134538290) is 4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is Nc1ccc(F)c(-c2ncnc3[nH]cc(C(=O)O)c23)c1.
What is the InChIKey of 4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is BRUPPIWJKGQGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O2/c14-9-2-1-6(15)3-7(9)11-10-8(13(19)20)4-16-12(10)18-5-17-11/h1-5H,15H2,(H,19,20)(H,16,17,18).
What are the key properties of 4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 272.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134538290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).