2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol

C25H26IN5O2 — CID 162474533

IUPAC2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
SMILESCCc1cccc(-c2cc(CCNc3nc(I)nc4c3nc3n4C(C)(C)CO3)ccc2O)c1
InChIInChI=1S/C25H26IN5O2/c1-4-15-6-5-7-17(12-15)18-13-16(8-9-19(18)32)10-11-27-21-20-22(30-23(26)29-21)31-24(28-20)33-14-25(31,2)3/h5-9,12-13,32H,4,10-11,14H2,1-3H3,(H,27,29,30)
InChIKeyWJVHXTLRGRBIQI-UHFFFAOYSA-N
MW555.42 g/mol
LogP5.15
Rot. Bonds6

About 2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol

2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol (PubChem CID 162474533) has the molecular formula C25H26IN5O2 and a molecular weight of 555.42 g/mol. Its IUPAC name is 2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
PubChem CID162474533
Molecular FormulaC25H26IN5O2
Molecular Weight555.42 g/mol
Exact Mass555.11
IUPAC Name2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
SMILESCCc1cccc(-c2cc(CCNc3nc(I)nc4c3nc3n4C(C)(C)CO3)ccc2O)c1
InChIInChI=1S/C25H26IN5O2/c1-4-15-6-5-7-17(12-15)18-13-16(8-9-19(18)32)10-11-27-21-20-22(30-23(26)29-21)31-24(28-20)33-14-25(31,2)3/h5-9,12-13,32H,4,10-11,14H2,1-3H3,(H,27,29,30)
InChIKeyWJVHXTLRGRBIQI-UHFFFAOYSA-N
XLogP5.15
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.42
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide
CID 162474559
4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-(4-isocyanophenyl)phenol
CID 162474487
2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
CID 166825676
4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile
CID 166825587
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
4-[2-hydroxy-5-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile
CID 166825786
2-(2,3-difluorophenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
CID 166825780
4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-phenylphenol
CID 150615299
3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
CID 162474608
N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
CID 162474670
3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile
CID 166825703
4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]thiazol-4-yl)amino]ethyl]phenol
CID 166825779

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol?
The IUPAC name of 2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol (CID 162474533) is 2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol.
What is the SMILES notation for 2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol?
The canonical SMILES for 2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol is CCc1cccc(-c2cc(CCNc3nc(I)nc4c3nc3n4C(C)(C)CO3)ccc2O)c1.
What is the InChIKey of 2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol?
The InChIKey is WJVHXTLRGRBIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26IN5O2/c1-4-15-6-5-7-17(12-15)18-13-16(8-9-19(18)32)10-11-27-21-20-22(30-23(26)29-21)31-24(28-20)33-14-25(31,2)3/h5-9,12-13,32H,4,10-11,14H2,1-3H3,(H,27,29,30).
What are the key properties of 2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol?
2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol has a molecular weight of 555.42 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol is sourced from PubChem (CID 162474533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).