4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C17H13FN4O3 — CID 134538001

IUPAC4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESC=C(F)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)O)c23)ccc1C
InChIInChI=1S/C17H13FN4O3/c1-8-3-4-10(5-12(8)22-16(23)9(2)18)14-13-11(17(24)25)6-19-15(13)21-7-20-14/h3-7H,2H2,1H3,(H,22,23)(H,24,25)(H,19,20,21)
InChIKeyUVSFWIHTFOXSRO-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.05
Rot. Bonds4

About 4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 134538001) has the molecular formula C17H13FN4O3 and a molecular weight of 340.31 g/mol. Its IUPAC name is 4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID134538001
Molecular FormulaC17H13FN4O3
Molecular Weight340.31 g/mol
Exact Mass340.10
IUPAC Name4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESC=C(F)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)O)c23)ccc1C
InChIInChI=1S/C17H13FN4O3/c1-8-3-4-10(5-12(8)22-16(23)9(2)18)14-13-11(17(24)25)6-19-15(13)21-7-20-14/h3-7H,2H2,1H3,(H,22,23)(H,24,25)(H,19,20,21)
InChIKeyUVSFWIHTFOXSRO-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 134538001) is 4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is C=C(F)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)O)c23)ccc1C.
What is the InChIKey of 4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is UVSFWIHTFOXSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3/c1-8-3-4-10(5-12(8)22-16(23)9(2)18)14-13-11(17(24)25)6-19-15(13)21-7-20-14/h3-7H,2H2,1H3,(H,22,23)(H,24,25)(H,19,20,21).
What are the key properties of 4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 340.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluoroprop-2-enoylamino)-4-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134538001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).