2,6-difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol

C23H22F2N6O2 — CID 164611094

IUPAC2,6-difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol
SMILESOc1c(F)cc(Nc2ncc3ncn(-c4ccc(CCN5CCOCC5)cc4)c3n2)cc1F
InChIInChI=1S/C23H22F2N6O2/c24-18-11-16(12-19(25)21(18)32)28-23-26-13-20-22(29-23)31(14-27-20)17-3-1-15(2-4-17)5-6-30-7-9-33-10-8-30/h1-4,11-14,32H,5-10H2,(H,26,28,29)
InChIKeyUWGYODGLBGTABR-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.42
Rot. Bonds6

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

2,6-difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol (PubChem CID 164611094) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2,6-difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol
PubChem CID164611094
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name2,6-difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol
SMILESOc1c(F)cc(Nc2ncc3ncn(-c4ccc(CCN5CCOCC5)cc4)c3n2)cc1F
InChIInChI=1S/C23H22F2N6O2/c24-18-11-16(12-19(25)21(18)32)28-23-26-13-20-22(29-23)31(14-27-20)17-3-1-15(2-4-17)5-6-30-7-9-33-10-8-30/h1-4,11-14,32H,5-10H2,(H,26,28,29)
InChIKeyUWGYODGLBGTABR-UHFFFAOYSA-N
XLogP3.42
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
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 2,6-difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol?
The IUPAC name of 2,6-difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol (CID 164611094) is 2,6-difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol.
What is the SMILES notation for 2,6-difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol?
The canonical SMILES for 2,6-difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol is Oc1c(F)cc(Nc2ncc3ncn(-c4ccc(CCN5CCOCC5)cc4)c3n2)cc1F.
What is the InChIKey of 2,6-difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol?
The InChIKey is UWGYODGLBGTABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c24-18-11-16(12-19(25)21(18)32)28-23-26-13-20-22(29-23)31(14-27-20)17-3-1-15(2-4-17)5-6-30-7-9-33-10-8-30/h1-4,11-14,32H,5-10H2,(H,26,28,29).
What are the key properties of 2,6-difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol?
2,6-difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol has a molecular weight of 452.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol is sourced from PubChem (CID 164611094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).