5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C21H18FN3O3 — CID 138555457

IUPAC5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOCCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)c(F)c1
InChIInChI=1S/C21H18FN3O3/c1-27-9-10-28-15-7-8-16(18(22)11-15)17-12-25(14-5-3-2-4-6-14)20-19(17)21(26)24-13-23-20/h2-8,11-13H,9-10H2,1H3,(H,23,24,26)
InChIKeyUQTPOTOFYCJVMN-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.55
Rot. Bonds6

About 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138555457) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138555457
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOCCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)c(F)c1
InChIInChI=1S/C21H18FN3O3/c1-27-9-10-28-15-7-8-16(18(22)11-15)17-12-25(14-5-3-2-4-6-14)20-19(17)21(26)24-13-23-20/h2-8,11-13H,9-10H2,1H3,(H,23,24,26)
InChIKeyUQTPOTOFYCJVMN-UHFFFAOYSA-N
XLogP3.55
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 138555457) is 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is COCCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is UQTPOTOFYCJVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-27-9-10-28-15-7-8-16(18(22)11-15)17-12-25(14-5-3-2-4-6-14)20-19(17)21(26)24-13-23-20/h2-8,11-13H,9-10H2,1H3,(H,23,24,26).
What are the key properties of 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 379.39 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138555457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).