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

C24H17F2N5O2 — CID 164619437

IUPAC2,6-difluoro-4-[[9-(3-phenylmethoxyphenyl)purin-2-yl]amino]phenol
SMILESOc1c(F)cc(Nc2ncc3ncn(-c4cccc(OCc5ccccc5)c4)c3n2)cc1F
InChIInChI=1S/C24H17F2N5O2/c25-19-9-16(10-20(26)22(19)32)29-24-27-12-21-23(30-24)31(14-28-21)17-7-4-8-18(11-17)33-13-15-5-2-1-3-6-15/h1-12,14,32H,13H2,(H,27,29,30)
InChIKeyPQMZMXOSIASYBS-UHFFFAOYSA-N
MW445.43 g/mol
LogP5.12
Rot. Bonds6

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

2,6-difluoro-4-[[9-(3-phenylmethoxyphenyl)purin-2-yl]amino]phenol (PubChem CID 164619437) has the molecular formula C24H17F2N5O2 and a molecular weight of 445.43 g/mol. Its IUPAC name is 2,6-difluoro-4-[[9-(3-phenylmethoxyphenyl)purin-2-yl]amino]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[[9-(3-phenylmethoxyphenyl)purin-2-yl]amino]phenol
PubChem CID164619437
Molecular FormulaC24H17F2N5O2
Molecular Weight445.43 g/mol
Exact Mass445.14
IUPAC Name2,6-difluoro-4-[[9-(3-phenylmethoxyphenyl)purin-2-yl]amino]phenol
SMILESOc1c(F)cc(Nc2ncc3ncn(-c4cccc(OCc5ccccc5)c4)c3n2)cc1F
InChIInChI=1S/C24H17F2N5O2/c25-19-9-16(10-20(26)22(19)32)29-24-27-12-21-23(30-24)31(14-28-21)17-7-4-8-18(11-17)33-13-15-5-2-1-3-6-15/h1-12,14,32H,13H2,(H,27,29,30)
InChIKeyPQMZMXOSIASYBS-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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Related Compounds

Raf265
CID 11656518
1-(2-fluoro-4-((5-methyl-5H-pyrrolo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949613
AZ-Tak1
CID 71543324
2,4-Disubstituted Pyrimidine 2f
CID 5329419
9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
CID 11647397
Cis-3-[8-Amino-1-(4-Phenoxyphenyl)imidazo[1,5-A]pyrazin-3-Yl]cyclobutanol
CID 44539087
5-[[1-[(1-Methylimidazol-2-yl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 50997767
N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 11476663
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 25183355
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]triazolo[4,5-b]pyridin-6-amine
CID 42602774
3-[4-Amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 44565861
N-[4-[1-methyl-2-[3-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 57568471

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[[9-(3-phenylmethoxyphenyl)purin-2-yl]amino]phenol?
The IUPAC name of 2,6-difluoro-4-[[9-(3-phenylmethoxyphenyl)purin-2-yl]amino]phenol (CID 164619437) is 2,6-difluoro-4-[[9-(3-phenylmethoxyphenyl)purin-2-yl]amino]phenol.
What is the SMILES notation for 2,6-difluoro-4-[[9-(3-phenylmethoxyphenyl)purin-2-yl]amino]phenol?
The canonical SMILES for 2,6-difluoro-4-[[9-(3-phenylmethoxyphenyl)purin-2-yl]amino]phenol is Oc1c(F)cc(Nc2ncc3ncn(-c4cccc(OCc5ccccc5)c4)c3n2)cc1F.
What is the InChIKey of 2,6-difluoro-4-[[9-(3-phenylmethoxyphenyl)purin-2-yl]amino]phenol?
The InChIKey is PQMZMXOSIASYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O2/c25-19-9-16(10-20(26)22(19)32)29-24-27-12-21-23(30-24)31(14-28-21)17-7-4-8-18(11-17)33-13-15-5-2-1-3-6-15/h1-12,14,32H,13H2,(H,27,29,30).
What are the key properties of 2,6-difluoro-4-[[9-(3-phenylmethoxyphenyl)purin-2-yl]amino]phenol?
2,6-difluoro-4-[[9-(3-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-(3-phenylmethoxyphenyl)purin-2-yl]amino]phenol is sourced from PubChem (CID 164619437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).