4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C17H13FN4O3 — CID 134538304

IUPAC4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESC=C(C)C(=O)Nc1ccc(F)c(-c2ncnc3[nH]cc(C(=O)O)c23)c1
InChIInChI=1S/C17H13FN4O3/c1-8(2)16(23)22-9-3-4-12(18)10(5-9)14-13-11(17(24)25)6-19-15(13)21-7-20-14/h3-7H,1H2,2H3,(H,22,23)(H,24,25)(H,19,20,21)
InChIKeyCDQFNRSRIXDYEK-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.98
Rot. Bonds4

About 4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 134538304) has the molecular formula C17H13FN4O3 and a molecular weight of 340.31 g/mol. Its IUPAC name is 4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID134538304
Molecular FormulaC17H13FN4O3
Molecular Weight340.31 g/mol
Exact Mass340.10
IUPAC Name4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESC=C(C)C(=O)Nc1ccc(F)c(-c2ncnc3[nH]cc(C(=O)O)c23)c1
InChIInChI=1S/C17H13FN4O3/c1-8(2)16(23)22-9-3-4-12(18)10(5-9)14-13-11(17(24)25)6-19-15(13)21-7-20-14/h3-7H,1H2,2H3,(H,22,23)(H,24,25)(H,19,20,21)
InChIKeyCDQFNRSRIXDYEK-UHFFFAOYSA-N
XLogP2.98
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-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-(5-amino-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538290
2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 137014786
ethyl 4-[3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 20793404
4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538313
2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 118236693
4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538031
4-[3-(cyclohexene-1-carbonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538195
N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CID 16560
3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide
CID 175081872
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide
CID 167247665
4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 177257040

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 134538304) is 4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is C=C(C)C(=O)Nc1ccc(F)c(-c2ncnc3[nH]cc(C(=O)O)c23)c1.
What is the InChIKey of 4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is CDQFNRSRIXDYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3/c1-8(2)16(23)22-9-3-4-12(18)10(5-9)14-13-11(17(24)25)6-19-15(13)21-7-20-14/h3-7H,1H2,2H3,(H,22,23)(H,24,25)(H,19,20,21).
What are the key properties of 4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 340.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134538304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).