8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine

C13H17ClN4O — CID 114109136

IUPAC8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine
SMILESCCC1CC1n1c(CCCl)nc2c(OC)ncnc21
InChIInChI=1S/C13H17ClN4O/c1-3-8-6-9(8)18-10(4-5-14)17-11-12(18)15-7-16-13(11)19-2/h7-9H,3-6H2,1-2H3
InChIKeyNMHLPUNNZPADLF-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.59
Rot. Bonds5

About 8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine

8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine (PubChem CID 114109136) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine.

Molecular Properties

Compound Name8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine
PubChem CID114109136
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine
SMILESCCC1CC1n1c(CCCl)nc2c(OC)ncnc21
InChIInChI=1S/C13H17ClN4O/c1-3-8-6-9(8)18-10(4-5-14)17-11-12(18)15-7-16-13(11)19-2/h7-9H,3-6H2,1-2H3
InChIKeyNMHLPUNNZPADLF-UHFFFAOYSA-N
XLogP2.59
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine
CID 80715712
8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine
CID 82940592
8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine
CID 104763355
2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine
CID 82950227
8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine
CID 103063822
4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole
CID 106037250
8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine
CID 113457936
8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine
CID 106295052
6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purin-8-amine
CID 80721385
3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridine
CID 115323096
2-(2-chloroethyl)-5,6-dimethoxy-1-(2-methylcyclopropyl)benzimidazole
CID 83008067
2-(2-chloroethyl)-7-methyl-3-(2,2,3,3-tetramethylcyclopropyl)imidazo[4,5-b]pyridine
CID 79362792

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine?
The IUPAC name of 8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine (CID 114109136) is 8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine.
What is the SMILES notation for 8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine?
The canonical SMILES for 8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine is CCC1CC1n1c(CCCl)nc2c(OC)ncnc21.
What is the InChIKey of 8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine?
The InChIKey is NMHLPUNNZPADLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-3-8-6-9(8)18-10(4-5-14)17-11-12(18)15-7-16-13(11)19-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine?
8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine has a molecular weight of 280.76 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine is sourced from PubChem (CID 114109136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).