[4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid

C13H11BFN3O4 — CID 169006302

IUPAC[4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid
SMILESO=c1[nH]cnc2c1c(F)cn2Cc1ccc(OB(O)O)cc1
InChIInChI=1S/C13H11BFN3O4/c15-10-6-18(12-11(10)13(19)17-7-16-12)5-8-1-3-9(4-2-8)22-14(20)21/h1-4,6-7,20-21H,5H2,(H,16,17,19)
InChIKeyNGZVRFNHQUUZGQ-UHFFFAOYSA-N
MW303.06 g/mol
LogP0.26
Rot. Bonds4

About [4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid

[4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid (PubChem CID 169006302) has the molecular formula C13H11BFN3O4 and a molecular weight of 303.06 g/mol. Its IUPAC name is [4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid
PubChem CID169006302
Molecular FormulaC13H11BFN3O4
Molecular Weight303.06 g/mol
Exact Mass303.08
IUPAC Name[4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid
SMILESO=c1[nH]cnc2c1c(F)cn2Cc1ccc(OB(O)O)cc1
InChIInChI=1S/C13H11BFN3O4/c15-10-6-18(12-11(10)13(19)17-7-16-12)5-8-1-3-9(4-2-8)22-14(20)21/h1-4,6-7,20-21H,5H2,(H,16,17,19)
InChIKeyNGZVRFNHQUUZGQ-UHFFFAOYSA-N
XLogP0.26
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.06
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid (CID 169006302) is [4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid is O=c1[nH]cnc2c1c(F)cn2Cc1ccc(OB(O)O)cc1.
What is the InChIKey of [4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid?
The InChIKey is NGZVRFNHQUUZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BFN3O4/c15-10-6-18(12-11(10)13(19)17-7-16-12)5-8-1-3-9(4-2-8)22-14(20)21/h1-4,6-7,20-21H,5H2,(H,16,17,19).
What are the key properties of [4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid?
[4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid has a molecular weight of 303.06 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid is sourced from PubChem (CID 169006302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).