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

C23H15F2N5O2 — CID 164608944

IUPAC2,6-difluoro-4-[[9-(3-phenoxyphenyl)purin-2-yl]amino]phenol
SMILESOc1c(F)cc(Nc2ncc3ncn(-c4cccc(Oc5ccccc5)c4)c3n2)cc1F
InChIInChI=1S/C23H15F2N5O2/c24-18-9-14(10-19(25)21(18)31)28-23-26-12-20-22(29-23)30(13-27-20)15-5-4-8-17(11-15)32-16-6-2-1-3-7-16/h1-13,31H,(H,26,28,29)
InChIKeyKVYJDRGXUZTGQY-UHFFFAOYSA-N
MW431.40 g/mol
LogP5.34
Rot. Bonds5

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

2,6-difluoro-4-[[9-(3-phenoxyphenyl)purin-2-yl]amino]phenol (PubChem CID 164608944) has the molecular formula C23H15F2N5O2 and a molecular weight of 431.40 g/mol. Its IUPAC name is 2,6-difluoro-4-[[9-(3-phenoxyphenyl)purin-2-yl]amino]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[[9-(3-phenoxyphenyl)purin-2-yl]amino]phenol
PubChem CID164608944
Molecular FormulaC23H15F2N5O2
Molecular Weight431.40 g/mol
Exact Mass431.12
IUPAC Name2,6-difluoro-4-[[9-(3-phenoxyphenyl)purin-2-yl]amino]phenol
SMILESOc1c(F)cc(Nc2ncc3ncn(-c4cccc(Oc5ccccc5)c4)c3n2)cc1F
InChIInChI=1S/C23H15F2N5O2/c24-18-9-14(10-19(25)21(18)31)28-23-26-12-20-22(29-23)30(13-27-20)15-5-4-8-17(11-15)32-16-6-2-1-3-7-16/h1-13,31H,(H,26,28,29)
InChIKeyKVYJDRGXUZTGQY-UHFFFAOYSA-N
XLogP5.34
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.40
LogP ≤ 55.34
H-Bond Donors ≤ 52
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-phenoxyphenyl)purin-2-yl]amino]phenol?
The IUPAC name of 2,6-difluoro-4-[[9-(3-phenoxyphenyl)purin-2-yl]amino]phenol (CID 164608944) is 2,6-difluoro-4-[[9-(3-phenoxyphenyl)purin-2-yl]amino]phenol.
What is the SMILES notation for 2,6-difluoro-4-[[9-(3-phenoxyphenyl)purin-2-yl]amino]phenol?
The canonical SMILES for 2,6-difluoro-4-[[9-(3-phenoxyphenyl)purin-2-yl]amino]phenol is Oc1c(F)cc(Nc2ncc3ncn(-c4cccc(Oc5ccccc5)c4)c3n2)cc1F.
What is the InChIKey of 2,6-difluoro-4-[[9-(3-phenoxyphenyl)purin-2-yl]amino]phenol?
The InChIKey is KVYJDRGXUZTGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N5O2/c24-18-9-14(10-19(25)21(18)31)28-23-26-12-20-22(29-23)30(13-27-20)15-5-4-8-17(11-15)32-16-6-2-1-3-7-16/h1-13,31H,(H,26,28,29).
What are the key properties of 2,6-difluoro-4-[[9-(3-phenoxyphenyl)purin-2-yl]amino]phenol?
2,6-difluoro-4-[[9-(3-phenoxyphenyl)purin-2-yl]amino]phenol has a molecular weight of 431.40 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[[9-(3-phenoxyphenyl)purin-2-yl]amino]phenol is sourced from PubChem (CID 164608944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).