4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol

C22H20F2N6O2 — CID 59383919

IUPAC4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol
SMILESOc1ccc(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)cc1
InChIInChI=1S/C22H20F2N6O2/c23-13-1-6-18(17(24)11-13)27-22-28-19-12-25-21(26-14-2-4-16(31)5-3-14)29-20(19)30(22)15-7-9-32-10-8-15/h1-6,11-12,15,31H,7-10H2,(H,27,28)(H,25,26,29)
InChIKeyYMQXJBRACQFUFK-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.65
Rot. Bonds5

About 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol

4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol (PubChem CID 59383919) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol
PubChem CID59383919
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol
SMILESOc1ccc(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)cc1
InChIInChI=1S/C22H20F2N6O2/c23-13-1-6-18(17(24)11-13)27-22-28-19-12-25-21(26-14-2-4-16(31)5-3-14)29-20(19)30(22)15-7-9-32-10-8-15/h1-6,11-12,15,31H,7-10H2,(H,27,28)(H,25,26,29)
InChIKeyYMQXJBRACQFUFK-UHFFFAOYSA-N
XLogP4.65
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol?
The IUPAC name of 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol (CID 59383919) is 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol?
The canonical SMILES for 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol is Oc1ccc(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)cc1.
What is the InChIKey of 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol?
The InChIKey is YMQXJBRACQFUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c23-13-1-6-18(17(24)11-13)27-22-28-19-12-25-21(26-14-2-4-16(31)5-3-14)29-20(19)30(22)15-7-9-32-10-8-15/h1-6,11-12,15,31H,7-10H2,(H,27,28)(H,25,26,29).
What are the key properties of 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol?
4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol has a molecular weight of 438.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol is sourced from PubChem (CID 59383919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).