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

C22H21IN6O2 — CID 150914371

IUPAC4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-pyridin-3-ylphenol
SMILESCC1(C)COc2nc3c(NCCc4ccc(O)c(-c5cccnc5)c4)nc(I)nc3n21
InChIInChI=1S/C22H21IN6O2/c1-22(2)12-31-21-26-17-18(27-20(23)28-19(17)29(21)22)25-9-7-13-5-6-16(30)15(10-13)14-4-3-8-24-11-14/h3-6,8,10-11,30H,7,9,12H2,1-2H3,(H,25,27,28)
InChIKeyLCRDINFCPKBOEY-UHFFFAOYSA-N
MW528.35 g/mol
LogP3.98
Rot. Bonds5

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

4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-pyridin-3-ylphenol (PubChem CID 150914371) has the molecular formula C22H21IN6O2 and a molecular weight of 528.35 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-pyridin-3-ylphenol.

Molecular Properties

Compound Name4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-pyridin-3-ylphenol
PubChem CID150914371
Molecular FormulaC22H21IN6O2
Molecular Weight528.35 g/mol
Exact Mass528.08
IUPAC Name4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-pyridin-3-ylphenol
SMILESCC1(C)COc2nc3c(NCCc4ccc(O)c(-c5cccnc5)c4)nc(I)nc3n21
InChIInChI=1S/C22H21IN6O2/c1-22(2)12-31-21-26-17-18(27-20(23)28-19(17)29(21)22)25-9-7-13-5-6-16(30)15(10-13)14-4-3-8-24-11-14/h3-6,8,10-11,30H,7,9,12H2,1-2H3,(H,25,27,28)
InChIKeyLCRDINFCPKBOEY-UHFFFAOYSA-N
XLogP3.98
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.35
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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-[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-(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-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-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-methylsulfonylphenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
CID 166825676
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
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
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

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-pyridin-3-ylphenol?
The IUPAC name of 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) is 4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-pyridin-3-ylphenol.
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-pyridin-3-ylphenol?
The canonical SMILES for 4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-pyridin-3-ylphenol is CC1(C)COc2nc3c(NCCc4ccc(O)c(-c5cccnc5)c4)nc(I)nc3n21.
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-pyridin-3-ylphenol?
The InChIKey is LCRDINFCPKBOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN6O2/c1-22(2)12-31-21-26-17-18(27-20(23)28-19(17)29(21)22)25-9-7-13-5-6-16(30)15(10-13)14-4-3-8-24-11-14/h3-6,8,10-11,30H,7,9,12H2,1-2H3,(H,25,27,28).
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-pyridin-3-ylphenol?
4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-pyridin-3-ylphenol has a molecular weight of 528.35 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyridin-3-ylphenol is sourced from PubChem (CID 150914371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).