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

C23H15F2N5O — CID 164616659

IUPAC2,6-difluoro-4-[[9-(4-phenylphenyl)purin-2-yl]amino]phenol
SMILESOc1c(F)cc(Nc2ncc3ncn(-c4ccc(-c5ccccc5)cc4)c3n2)cc1F
InChIInChI=1S/C23H15F2N5O/c24-18-10-16(11-19(25)21(18)31)28-23-26-12-20-22(29-23)30(13-27-20)17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-13,31H,(H,26,28,29)
InChIKeyTZXQNSOFAGUOOX-UHFFFAOYSA-N
MW415.40 g/mol
LogP5.21
Rot. Bonds4

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

2,6-difluoro-4-[[9-(4-phenylphenyl)purin-2-yl]amino]phenol (PubChem CID 164616659) has the molecular formula C23H15F2N5O and a molecular weight of 415.40 g/mol. Its IUPAC name is 2,6-difluoro-4-[[9-(4-phenylphenyl)purin-2-yl]amino]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[[9-(4-phenylphenyl)purin-2-yl]amino]phenol
PubChem CID164616659
Molecular FormulaC23H15F2N5O
Molecular Weight415.40 g/mol
Exact Mass415.12
IUPAC Name2,6-difluoro-4-[[9-(4-phenylphenyl)purin-2-yl]amino]phenol
SMILESOc1c(F)cc(Nc2ncc3ncn(-c4ccc(-c5ccccc5)cc4)c3n2)cc1F
InChIInChI=1S/C23H15F2N5O/c24-18-10-16(11-19(25)21(18)31)28-23-26-12-20-22(29-23)30(13-27-20)17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-13,31H,(H,26,28,29)
InChIKeyTZXQNSOFAGUOOX-UHFFFAOYSA-N
XLogP5.21
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 55.21
H-Bond Donors ≤ 52
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 2,6-difluoro-4-[[9-(4-phenylphenyl)purin-2-yl]amino]phenol?
The IUPAC name of 2,6-difluoro-4-[[9-(4-phenylphenyl)purin-2-yl]amino]phenol (CID 164616659) is 2,6-difluoro-4-[[9-(4-phenylphenyl)purin-2-yl]amino]phenol.
What is the SMILES notation for 2,6-difluoro-4-[[9-(4-phenylphenyl)purin-2-yl]amino]phenol?
The canonical SMILES for 2,6-difluoro-4-[[9-(4-phenylphenyl)purin-2-yl]amino]phenol is Oc1c(F)cc(Nc2ncc3ncn(-c4ccc(-c5ccccc5)cc4)c3n2)cc1F.
What is the InChIKey of 2,6-difluoro-4-[[9-(4-phenylphenyl)purin-2-yl]amino]phenol?
The InChIKey is TZXQNSOFAGUOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N5O/c24-18-10-16(11-19(25)21(18)31)28-23-26-12-20-22(29-23)30(13-27-20)17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-13,31H,(H,26,28,29).
What are the key properties of 2,6-difluoro-4-[[9-(4-phenylphenyl)purin-2-yl]amino]phenol?
2,6-difluoro-4-[[9-(4-phenylphenyl)purin-2-yl]amino]phenol has a molecular weight of 415.40 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[[9-(4-phenylphenyl)purin-2-yl]amino]phenol is sourced from PubChem (CID 164616659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).