4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol

C17H13FN6O — CID 67610698

IUPAC4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol
SMILESOc1ccc(Nc2ncc3[nH]c(Nc4ccccc4F)nc3n2)cc1
InChIInChI=1S/C17H13FN6O/c18-12-3-1-2-4-13(12)21-17-22-14-9-19-16(23-15(14)24-17)20-10-5-7-11(25)8-6-10/h1-9,25H,(H3,19,20,21,22,23,24)
InChIKeyFHMATCIYYFERPM-UHFFFAOYSA-N
MW336.33 g/mol
LogP3.68
Rot. Bonds4

About 4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol

4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol (PubChem CID 67610698) has the molecular formula C17H13FN6O and a molecular weight of 336.33 g/mol. Its IUPAC name is 4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol
PubChem CID67610698
Molecular FormulaC17H13FN6O
Molecular Weight336.33 g/mol
Exact Mass336.11
IUPAC Name4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol
SMILESOc1ccc(Nc2ncc3[nH]c(Nc4ccccc4F)nc3n2)cc1
InChIInChI=1S/C17H13FN6O/c18-12-3-1-2-4-13(12)21-17-22-14-9-19-16(23-15(14)24-17)20-10-5-7-11(25)8-6-10/h1-9,25H,(H3,19,20,21,22,23,24)
InChIKeyFHMATCIYYFERPM-UHFFFAOYSA-N
XLogP3.68
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol?
The IUPAC name of 4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol (CID 67610698) is 4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol?
The canonical SMILES for 4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol is Oc1ccc(Nc2ncc3[nH]c(Nc4ccccc4F)nc3n2)cc1.
What is the InChIKey of 4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol?
The InChIKey is FHMATCIYYFERPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O/c18-12-3-1-2-4-13(12)21-17-22-14-9-19-16(23-15(14)24-17)20-10-5-7-11(25)8-6-10/h1-9,25H,(H3,19,20,21,22,23,24).
What are the key properties of 4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol?
4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol has a molecular weight of 336.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(2-fluoroanilino)-7H-purin-2-yl]amino]phenol is sourced from PubChem (CID 67610698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).