8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine

C13H19ClN4O2 — CID 104763355

IUPAC8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine
SMILESCOc1ncnc2c1nc(CCCl)n2CCOC(C)C
InChIInChI=1S/C13H19ClN4O2/c1-9(2)20-7-6-18-10(4-5-14)17-11-12(18)15-8-16-13(11)19-3/h8-9H,4-7H2,1-3H3
InChIKeyACDAKSQKNWQCFA-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.04
Rot. Bonds7

About 8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine

8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine (PubChem CID 104763355) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine.

Molecular Properties

Compound Name8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine
PubChem CID104763355
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Name8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine
SMILESCOc1ncnc2c1nc(CCCl)n2CCOC(C)C
InChIInChI=1S/C13H19ClN4O2/c1-9(2)20-7-6-18-10(4-5-14)17-11-12(18)15-8-16-13(11)19-3/h8-9H,4-7H2,1-3H3
InChIKeyACDAKSQKNWQCFA-UHFFFAOYSA-N
XLogP2.04
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine
CID 82940592
2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine
CID 82950227
4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole
CID 106037250
8-(2-chloroethyl)-9-(2-ethylcyclopropyl)-6-methoxypurine
CID 114109136
8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine
CID 113457936
2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile
CID 104763364
8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine
CID 106295052
5-chloro-2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole
CID 113450562
2-(2-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763416
5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole
CID 106407091
2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005173
5-[8-(1-chloroethyl)-6-methoxypurin-9-yl]pentanamide
CID 106240319

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine?
The IUPAC name of 8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine (CID 104763355) is 8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine.
What is the SMILES notation for 8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine?
The canonical SMILES for 8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine is COc1ncnc2c1nc(CCCl)n2CCOC(C)C.
What is the InChIKey of 8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine?
The InChIKey is ACDAKSQKNWQCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-9(2)20-7-6-18-10(4-5-14)17-11-12(18)15-8-16-13(11)19-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine?
8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine has a molecular weight of 298.77 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine is sourced from PubChem (CID 104763355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).