2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol

C17H11F2N5O2 — CID 164615266

IUPAC2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol
SMILESOc1cccc(-n2cnc3cnc(Nc4cc(F)c(O)c(F)c4)nc32)c1
InChIInChI=1S/C17H11F2N5O2/c18-12-4-9(5-13(19)15(12)26)22-17-20-7-14-16(23-17)24(8-21-14)10-2-1-3-11(25)6-10/h1-8,25-26H,(H,20,22,23)
InChIKeyMZDAVISMAIQLCR-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.25
Rot. Bonds3

About 2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol

2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol (PubChem CID 164615266) has the molecular formula C17H11F2N5O2 and a molecular weight of 355.30 g/mol. Its IUPAC name is 2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol
PubChem CID164615266
Molecular FormulaC17H11F2N5O2
Molecular Weight355.30 g/mol
Exact Mass355.09
IUPAC Name2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol
SMILESOc1cccc(-n2cnc3cnc(Nc4cc(F)c(O)c(F)c4)nc32)c1
InChIInChI=1S/C17H11F2N5O2/c18-12-4-9(5-13(19)15(12)26)22-17-20-7-14-16(23-17)24(8-21-14)10-2-1-3-11(25)6-10/h1-8,25-26H,(H,20,22,23)
InChIKeyMZDAVISMAIQLCR-UHFFFAOYSA-N
XLogP3.25
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol?
The IUPAC name of 2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol (CID 164615266) is 2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol.
What is the SMILES notation for 2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol?
The canonical SMILES for 2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol is Oc1cccc(-n2cnc3cnc(Nc4cc(F)c(O)c(F)c4)nc32)c1.
What is the InChIKey of 2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol?
The InChIKey is MZDAVISMAIQLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5O2/c18-12-4-9(5-13(19)15(12)26)22-17-20-7-14-16(23-17)24(8-21-14)10-2-1-3-11(25)6-10/h1-8,25-26H,(H,20,22,23).
What are the key properties of 2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol?
2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol has a molecular weight of 355.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[[9-(3-hydroxyphenyl)purin-2-yl]amino]phenol is sourced from PubChem (CID 164615266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).