6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine

C17H16ClN5O — CID 169004628

IUPAC6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine
SMILESCCCCC#Cc1nc2nc(-c3cccc(OC)n3)nc(Cl)c2[nH]1
InChIInChI=1S/C17H16ClN5O/c1-3-4-5-6-9-12-20-14-15(18)22-16(23-17(14)21-12)11-8-7-10-13(19-11)24-2/h7-8,10H,3-5H2,1-2H3,(H,20,21,22,23)
InChIKeyUPCYMLLIAJFWBW-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.62
Rot. Bonds4

About 6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine

6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine (PubChem CID 169004628) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine.

Molecular Properties

Compound Name6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine
PubChem CID169004628
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine
SMILESCCCCC#Cc1nc2nc(-c3cccc(OC)n3)nc(Cl)c2[nH]1
InChIInChI=1S/C17H16ClN5O/c1-3-4-5-6-9-12-20-14-15(18)22-16(23-17(14)21-12)11-8-7-10-13(19-11)24-2/h7-8,10H,3-5H2,1-2H3,(H,20,21,22,23)
InChIKeyUPCYMLLIAJFWBW-UHFFFAOYSA-N
XLogP3.62
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine
CID 169004565
5-bromo-4-chloro-2-(6-methoxy-2-pyridinyl)-6-propylpyrimidine
CID 103347902
4-chloro-5-iodo-2-(6-methoxy-2-pyridinyl)-6-methylpyrimidine
CID 103347901
5-bromo-4-chloro-2-(6-methoxy-2-pyridinyl)pyrimidine
CID 103347910
5-bromo-4-chloro-2-(6-methoxy-2-pyridinyl)-6-(2-methylpropyl)pyrimidine
CID 103347915
2-(2-chlorophenyl)-6-methoxypyridine
CID 121009188
[2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate
CID 174205698
6-ethyl-5-iodo-2-(6-methoxy-2-pyridinyl)-N-propylpyrimidin-4-amine
CID 103348426
5-iodo-6-(methoxymethyl)-2-(6-methoxy-2-pyridinyl)-N-methylpyrimidin-4-amine
CID 103348437
1-chloro-2-hex-1-ynyl-3,4-dimethoxybenzene
CID 135074648
2-hex-1-ynyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene
CID 10828230
3-(6-methoxy-2-pyridinyl)-1,2,4-thiadiazol-5-amine
CID 46839741

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine?
The IUPAC name of 6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine (CID 169004628) is 6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine.
What is the SMILES notation for 6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine?
The canonical SMILES for 6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine is CCCCC#Cc1nc2nc(-c3cccc(OC)n3)nc(Cl)c2[nH]1.
What is the InChIKey of 6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine?
The InChIKey is UPCYMLLIAJFWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-3-4-5-6-9-12-20-14-15(18)22-16(23-17(14)21-12)11-8-7-10-13(19-11)24-2/h7-8,10H,3-5H2,1-2H3,(H,20,21,22,23).
What are the key properties of 6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine?
6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine has a molecular weight of 341.80 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-hex-1-ynyl-2-(6-methoxy-2-pyridinyl)-7H-purine is sourced from PubChem (CID 169004628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).