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

C24H17F2N5O2 — CID 164629223

IUPAC2,6-difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol
SMILESOc1c(F)cc(Nc2ncc3ncn(-c4ccc(OCc5ccccc5)cc4)c3n2)cc1F
InChIInChI=1S/C24H17F2N5O2/c25-19-10-16(11-20(26)22(19)32)29-24-27-12-21-23(30-24)31(14-28-21)17-6-8-18(9-7-17)33-13-15-4-2-1-3-5-15/h1-12,14,32H,13H2,(H,27,29,30)
InChIKeyPZJTYNJLNJLDJE-UHFFFAOYSA-N
MW445.43 g/mol
LogP5.12
Rot. Bonds6

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

2,6-difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol (PubChem CID 164629223) has the molecular formula C24H17F2N5O2 and a molecular weight of 445.43 g/mol. Its IUPAC name is 2,6-difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol
PubChem CID164629223
Molecular FormulaC24H17F2N5O2
Molecular Weight445.43 g/mol
Exact Mass445.14
IUPAC Name2,6-difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol
SMILESOc1c(F)cc(Nc2ncc3ncn(-c4ccc(OCc5ccccc5)cc4)c3n2)cc1F
InChIInChI=1S/C24H17F2N5O2/c25-19-10-16(11-20(26)22(19)32)29-24-27-12-21-23(30-24)31(14-28-21)17-6-8-18(9-7-17)33-13-15-4-2-1-3-5-15/h1-12,14,32H,13H2,(H,27,29,30)
InChIKeyPZJTYNJLNJLDJE-UHFFFAOYSA-N
XLogP5.12
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 55.12
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-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol?
The IUPAC name of 2,6-difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol (CID 164629223) is 2,6-difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol.
What is the SMILES notation for 2,6-difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol?
The canonical SMILES for 2,6-difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol is Oc1c(F)cc(Nc2ncc3ncn(-c4ccc(OCc5ccccc5)cc4)c3n2)cc1F.
What is the InChIKey of 2,6-difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol?
The InChIKey is PZJTYNJLNJLDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O2/c25-19-10-16(11-20(26)22(19)32)29-24-27-12-21-23(30-24)31(14-28-21)17-6-8-18(9-7-17)33-13-15-4-2-1-3-5-15/h1-12,14,32H,13H2,(H,27,29,30).
What are the key properties of 2,6-difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol?
2,6-difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol has a molecular weight of 445.43 g/mol, XLogP of 5.12, 6 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-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol is sourced from PubChem (CID 164629223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).