2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol

C28H24F2N6O2 — CID 162474531

IUPAC2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
SMILESCC1(C)COc2nc3c(NCCc4ccc(O)c(-c5cccc(F)c5)c4)nc(-c4cncc(F)c4)nc3n21
InChIInChI=1S/C28H24F2N6O2/c1-28(2)15-38-27-33-23-25(34-24(35-26(23)36(27)28)18-12-20(30)14-31-13-18)32-9-8-16-6-7-22(37)21(10-16)17-4-3-5-19(29)11-17/h3-7,10-14,37H,8-9,15H2,1-2H3,(H,32,34,35)
InChIKeyCIDBBFLUQDLEDL-UHFFFAOYSA-N
MW514.54 g/mol
LogP5.32
Rot. Bonds6

About 2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol

2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol (PubChem CID 162474531) has the molecular formula C28H24F2N6O2 and a molecular weight of 514.54 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
PubChem CID162474531
Molecular FormulaC28H24F2N6O2
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC Name2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
SMILESCC1(C)COc2nc3c(NCCc4ccc(O)c(-c5cccc(F)c5)c4)nc(-c4cncc(F)c4)nc3n21
InChIInChI=1S/C28H24F2N6O2/c1-28(2)15-38-27-33-23-25(34-24(35-26(23)36(27)28)18-12-20(30)14-31-13-18)32-9-8-16-6-7-22(37)21(10-16)17-4-3-5-19(29)11-17/h3-7,10-14,37H,8-9,15H2,1-2H3,(H,32,34,35)
InChIKeyCIDBBFLUQDLEDL-UHFFFAOYSA-N
XLogP5.32
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol?
The IUPAC name of 2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol (CID 162474531) is 2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol?
The canonical SMILES for 2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol is CC1(C)COc2nc3c(NCCc4ccc(O)c(-c5cccc(F)c5)c4)nc(-c4cncc(F)c4)nc3n21.
What is the InChIKey of 2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol?
The InChIKey is CIDBBFLUQDLEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O2/c1-28(2)15-38-27-33-23-25(34-24(35-26(23)36(27)28)18-12-20(30)14-31-13-18)32-9-8-16-6-7-22(37)21(10-16)17-4-3-5-19(29)11-17/h3-7,10-14,37H,8-9,15H2,1-2H3,(H,32,34,35).
What are the key properties of 2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol?
2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol has a molecular weight of 514.54 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 162474531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).