3-[2-(4-fluorophenyl)ethynyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C15H10FN3O — CID 19793734

IUPAC3-[2-(4-fluorophenyl)ethynyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(C#Cc3ccc(F)cc3)cnc2[nH]1
InChIInChI=1S/C15H10FN3O/c1-10-8-13-14(18-10)17-9-19(15(13)20)7-6-11-2-4-12(16)5-3-11/h2-5,8-9,18H,1H3
InChIKeyQOGBWQBYZWYUPN-UHFFFAOYSA-N
MW267.26 g/mol
LogP2.03
Rot. Bonds

About 3-[2-(4-fluorophenyl)ethynyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

3-[2-(4-fluorophenyl)ethynyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 19793734) has the molecular formula C15H10FN3O and a molecular weight of 267.26 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID19793734
Molecular FormulaC15H10FN3O
Molecular Weight267.26 g/mol
Exact Mass267.08
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(C#Cc3ccc(F)cc3)cnc2[nH]1
InChIInChI=1S/C15H10FN3O/c1-10-8-13-14(18-10)17-9-19(15(13)20)7-6-11-2-4-12(16)5-3-11/h2-5,8-9,18H,1H3
InChIKeyQOGBWQBYZWYUPN-UHFFFAOYSA-N
XLogP2.03
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 52.03
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]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 19793734) is 3-[2-(4-fluorophenyl)ethynyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(C#Cc3ccc(F)cc3)cnc2[nH]1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is QOGBWQBYZWYUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O/c1-10-8-13-14(18-10)17-9-19(15(13)20)7-6-11-2-4-12(16)5-3-11/h2-5,8-9,18H,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
3-[2-(4-fluorophenyl)ethynyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 267.26 g/mol, XLogP of 2.03, 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]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19793734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).