2,6-dichloro-9-[(E)-hept-4-enyl]purine

C12H14Cl2N4 — CID 18440611

IUPAC2,6-dichloro-9-[(E)-hept-4-enyl]purine
SMILESCC/C=C/CCCn1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C12H14Cl2N4/c1-2-3-4-5-6-7-18-8-15-9-10(13)16-12(14)17-11(9)18/h3-4,8H,2,5-7H2,1H3/b4-3+
InChIKeyJJKSNLKXVLTYTQ-ONEGZZNKSA-N
MW285.18 g/mol
LogP3.88
Rot. Bonds5

About 2,6-dichloro-9-[(E)-hept-4-enyl]purine

2,6-dichloro-9-[(E)-hept-4-enyl]purine (PubChem CID 18440611) has the molecular formula C12H14Cl2N4 and a molecular weight of 285.18 g/mol. Its IUPAC name is 2,6-dichloro-9-[(E)-hept-4-enyl]purine.

Molecular Properties

Compound Name2,6-dichloro-9-[(E)-hept-4-enyl]purine
PubChem CID18440611
Molecular FormulaC12H14Cl2N4
Molecular Weight285.18 g/mol
Exact Mass284.06
IUPAC Name2,6-dichloro-9-[(E)-hept-4-enyl]purine
SMILESCC/C=C/CCCn1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C12H14Cl2N4/c1-2-3-4-5-6-7-18-8-15-9-10(13)16-12(14)17-11(9)18/h3-4,8H,2,5-7H2,1H3/b4-3+
InChIKeyJJKSNLKXVLTYTQ-ONEGZZNKSA-N
XLogP3.88
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-9-[(E)-hept-4-enyl]purine?
The IUPAC name of 2,6-dichloro-9-[(E)-hept-4-enyl]purine (CID 18440611) is 2,6-dichloro-9-[(E)-hept-4-enyl]purine.
What is the SMILES notation for 2,6-dichloro-9-[(E)-hept-4-enyl]purine?
The canonical SMILES for 2,6-dichloro-9-[(E)-hept-4-enyl]purine is CC/C=C/CCCn1cnc2c(Cl)nc(Cl)nc21.
What is the InChIKey of 2,6-dichloro-9-[(E)-hept-4-enyl]purine?
The InChIKey is JJKSNLKXVLTYTQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14Cl2N4/c1-2-3-4-5-6-7-18-8-15-9-10(13)16-12(14)17-11(9)18/h3-4,8H,2,5-7H2,1H3/b4-3+.
What are the key properties of 2,6-dichloro-9-[(E)-hept-4-enyl]purine?
2,6-dichloro-9-[(E)-hept-4-enyl]purine has a molecular weight of 285.18 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-9-[(E)-hept-4-enyl]purine is sourced from PubChem (CID 18440611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).