2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate

C16H17N5O3 — CID 102255903

IUPAC2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cnc2c(Nc3ccccc3)ncnc21
InChIInChI=1S/C16H17N5O3/c1-12(22)24-8-7-23-11-21-10-19-14-15(17-9-18-16(14)21)20-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,17,18,20)
InChIKeyLOTGJSSNXCZGCE-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.11
Rot. Bonds7

About 2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate

2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate (PubChem CID 102255903) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate
PubChem CID102255903
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1cnc2c(Nc3ccccc3)ncnc21
InChIInChI=1S/C16H17N5O3/c1-12(22)24-8-7-23-11-21-10-19-14-15(17-9-18-16(14)21)20-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,17,18,20)
InChIKeyLOTGJSSNXCZGCE-UHFFFAOYSA-N
XLogP2.11
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(6-anilinopurin-9-yl)propan-1-ol
CID 165357858
2-(imidazo[4,5-b]pyridin-3-ylmethoxy)ethyl acetate
CID 68879998
N-[4-[[9-(2-methoxyethyl)purin-6-yl]amino]phenyl]acetamide
CID 155799343
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
[(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate
CID 7308373
2-(2-anilinoethoxy)ethyl acetate
CID 102065081
N-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 71229213
N-[3-(difluoromethoxy)phenyl]-9-ethylpurin-6-amine
CID 165433989
N-(3-chlorophenyl)-9-ethylpurin-6-amine
CID 57203375
2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate
CID 12899590
2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate
CID 10201091
[6-[(2-phenoxyacetyl)amino]purin-9-yl] acetate
CID 67614880

Frequently Asked Questions

What is the IUPAC name of 2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate (CID 102255903) is 2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate is CC(=O)OCCOCn1cnc2c(Nc3ccccc3)ncnc21.
What is the InChIKey of 2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate?
The InChIKey is LOTGJSSNXCZGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-12(22)24-8-7-23-11-21-10-19-14-15(17-9-18-16(14)21)20-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,17,18,20).
What are the key properties of 2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate?
2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate has a molecular weight of 327.34 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate is sourced from PubChem (CID 102255903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).