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

C24H21IN6O2 — CID 162474487

IUPAC4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-(4-isocyanophenyl)phenol
SMILES[C-]#[N+]c1ccc(-c2cc(CCNc3nc(I)nc4c3nc3n4C(C)(C)CO3)ccc2O)cc1
InChIInChI=1S/C24H21IN6O2/c1-24(2)13-33-23-28-19-20(29-22(25)30-21(19)31(23)24)27-11-10-14-4-9-18(32)17(12-14)15-5-7-16(26-3)8-6-15/h4-9,12,32H,10-11,13H2,1-2H3,(H,27,29,30)
InChIKeyKRONAYXEIOHMPU-UHFFFAOYSA-N
MW552.38 g/mol
LogP5.14
Rot. Bonds5

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

4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-(4-isocyanophenyl)phenol (PubChem CID 162474487) has the molecular formula C24H21IN6O2 and a molecular weight of 552.38 g/mol. Its IUPAC name is 4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-(4-isocyanophenyl)phenol.

Molecular Properties

Compound Name4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-(4-isocyanophenyl)phenol
PubChem CID162474487
Molecular FormulaC24H21IN6O2
Molecular Weight552.38 g/mol
Exact Mass552.08
IUPAC Name4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-(4-isocyanophenyl)phenol
SMILES[C-]#[N+]c1ccc(-c2cc(CCNc3nc(I)nc4c3nc3n4C(C)(C)CO3)ccc2O)cc1
InChIInChI=1S/C24H21IN6O2/c1-24(2)13-33-23-28-19-20(29-22(25)30-21(19)31(23)24)27-11-10-14-4-9-18(32)17(12-14)15-5-7-16(26-3)8-6-15/h4-9,12,32H,10-11,13H2,1-2H3,(H,27,29,30)
InChIKeyKRONAYXEIOHMPU-UHFFFAOYSA-N
XLogP5.14
TPSA89.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.38
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-pyridin-3-ylphenol
CID 150914371
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
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-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
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
N-[2-(4-fluorophenyl)ethyl]-2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
CID 162474625
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
2-(3-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
CID 166825676
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
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
3-[5-[2-[[8,8-dimethyl-2-(5-methyl-3-pyridinyl)-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]-4-fluorobenzonitrile
CID 162474606
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-(4-isocyanophenyl)phenol?
The IUPAC name of 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) is 4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-(4-isocyanophenyl)phenol.
What is the SMILES notation for 4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-(4-isocyanophenyl)phenol?
The canonical SMILES for 4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-(4-isocyanophenyl)phenol is [C-]#[N+]c1ccc(-c2cc(CCNc3nc(I)nc4c3nc3n4C(C)(C)CO3)ccc2O)cc1.
What is the InChIKey of 4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-(4-isocyanophenyl)phenol?
The InChIKey is KRONAYXEIOHMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN6O2/c1-24(2)13-33-23-28-19-20(29-22(25)30-21(19)31(23)24)27-11-10-14-4-9-18(32)17(12-14)15-5-7-16(26-3)8-6-15/h4-9,12,32H,10-11,13H2,1-2H3,(H,27,29,30).
What are the key properties of 4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-(4-isocyanophenyl)phenol?
4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-(4-isocyanophenyl)phenol has a molecular weight of 552.38 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-(4-isocyanophenyl)phenol is sourced from PubChem (CID 162474487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).