2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline

C18H13FN4O — CID 58931204

IUPAC2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline
SMILESNc1ccc(Oc2ncnc3[nH]c(-c4ccccc4)cc23)cc1F
InChIInChI=1S/C18H13FN4O/c19-14-8-12(6-7-15(14)20)24-18-13-9-16(11-4-2-1-3-5-11)23-17(13)21-10-22-18/h1-10H,20H2,(H,21,22,23)
InChIKeyXQGPANIUPADXOD-UHFFFAOYSA-N
MW320.33 g/mol
LogP4.14
Rot. Bonds3

About 2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline

2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline (PubChem CID 58931204) has the molecular formula C18H13FN4O and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline
PubChem CID58931204
Molecular FormulaC18H13FN4O
Molecular Weight320.33 g/mol
Exact Mass320.11
IUPAC Name2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline
SMILESNc1ccc(Oc2ncnc3[nH]c(-c4ccccc4)cc23)cc1F
InChIInChI=1S/C18H13FN4O/c19-14-8-12(6-7-15(14)20)24-18-13-9-16(11-4-2-1-3-5-11)23-17(13)21-10-22-18/h1-10H,20H2,(H,21,22,23)
InChIKeyXQGPANIUPADXOD-UHFFFAOYSA-N
XLogP4.14
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline?
The IUPAC name of 2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline (CID 58931204) is 2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline.
What is the SMILES notation for 2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline?
The canonical SMILES for 2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline is Nc1ccc(Oc2ncnc3[nH]c(-c4ccccc4)cc23)cc1F.
What is the InChIKey of 2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline?
The InChIKey is XQGPANIUPADXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O/c19-14-8-12(6-7-15(14)20)24-18-13-9-16(11-4-2-1-3-5-11)23-17(13)21-10-22-18/h1-10H,20H2,(H,21,22,23).
What are the key properties of 2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline?
2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline has a molecular weight of 320.33 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline is sourced from PubChem (CID 58931204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).