3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

C14H8FN3O — CID 19005002

IUPAC3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc[nH]c2ncn1C#Cc1ccc(F)cc1
InChIInChI=1S/C14H8FN3O/c15-11-3-1-10(2-4-11)6-8-18-9-17-13-12(14(18)19)5-7-16-13/h1-5,7,9,16H
InChIKeyHIYGUMIEOZSYIJ-UHFFFAOYSA-N
MW253.24 g/mol
LogP1.72
Rot. Bonds

About 3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 19005002) has the molecular formula C14H8FN3O and a molecular weight of 253.24 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID19005002
Molecular FormulaC14H8FN3O
Molecular Weight253.24 g/mol
Exact Mass253.07
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc[nH]c2ncn1C#Cc1ccc(F)cc1
InChIInChI=1S/C14H8FN3O/c15-11-3-1-10(2-4-11)6-8-18-9-17-13-12(14(18)19)5-7-16-13/h1-5,7,9,16H
InChIKeyHIYGUMIEOZSYIJ-UHFFFAOYSA-N
XLogP1.72
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 19005002) is 3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1c2cc[nH]c2ncn1C#Cc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is HIYGUMIEOZSYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3O/c15-11-3-1-10(2-4-11)6-8-18-9-17-13-12(14(18)19)5-7-16-13/h1-5,7,9,16H.
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 253.24 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19005002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).