8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine

C10H9ClF4N4O — CID 106295052

IUPAC8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine
SMILESCOc1ncnc2c1nc(CCl)n2CC(F)(F)C(F)F
InChIInChI=1S/C10H9ClF4N4O/c1-20-8-6-7(16-4-17-8)19(5(2-11)18-6)3-10(14,15)9(12)13/h4,9H,2-3H2,1H3
InChIKeyGAYZYFULTVVPCH-UHFFFAOYSA-N
MW312.65 g/mol
LogP2.47
Rot. Bonds5

About 8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine

8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine (PubChem CID 106295052) has the molecular formula C10H9ClF4N4O and a molecular weight of 312.65 g/mol. Its IUPAC name is 8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine.

Molecular Properties

Compound Name8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine
PubChem CID106295052
Molecular FormulaC10H9ClF4N4O
Molecular Weight312.65 g/mol
Exact Mass312.04
IUPAC Name8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine
SMILESCOc1ncnc2c1nc(CCl)n2CC(F)(F)C(F)F
InChIInChI=1S/C10H9ClF4N4O/c1-20-8-6-7(16-4-17-8)19(5(2-11)18-6)3-10(14,15)9(12)13/h4,9H,2-3H2,1H3
InChIKeyGAYZYFULTVVPCH-UHFFFAOYSA-N
XLogP2.47
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.65
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(chloromethyl)-9-(3,3-dimethylbutan-2-yl)-6-methoxypurine
CID 113457936
2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine
CID 106295014
4-[2-[8-(chloromethyl)-6-methoxypurin-9-yl]ethyl]-2-methyl-1,3-thiazole
CID 106037250
8-(2-chloroethyl)-6-methoxy-9-(2-propan-2-yloxyethyl)purine
CID 104763355
5-(chloromethyl)-1,3-dimethyl-6-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-d]pyrazole
CID 106294984
8-(chloromethyl)-6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)purine
CID 80715712
8-(chloromethyl)-6-methoxy-9-(thiolan-3-yl)purine
CID 103063822
2-(chloromethyl)-6,7-difluoro-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
CID 106295132
8-(2-chloroethyl)-6-methoxy-9-(3-propoxypropyl)purine
CID 82940592
2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile
CID 106295026
2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine
CID 82950227
5-[2-[8-(1-chloroethyl)-6-methoxypurin-9-yl]ethyl]-1,2,4-oxadiazole
CID 106407091

Frequently Asked Questions

What is the IUPAC name of 8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine?
The IUPAC name of 8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine (CID 106295052) is 8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine.
What is the SMILES notation for 8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine?
The canonical SMILES for 8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine is COc1ncnc2c1nc(CCl)n2CC(F)(F)C(F)F.
What is the InChIKey of 8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine?
The InChIKey is GAYZYFULTVVPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF4N4O/c1-20-8-6-7(16-4-17-8)19(5(2-11)18-6)3-10(14,15)9(12)13/h4,9H,2-3H2,1H3.
What are the key properties of 8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine?
8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine has a molecular weight of 312.65 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethyl)-6-methoxy-9-(2,2,3,3-tetrafluoropropyl)purine is sourced from PubChem (CID 106295052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).