6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine

C15H17ClN4 — CID 87770231

IUPAC6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine
SMILESCC1(C)[C@H]2CC=C(Cn3cnc4c(Cl)ncnc43)[C@H]1C2
InChIInChI=1S/C15H17ClN4/c1-15(2)10-4-3-9(11(15)5-10)6-20-8-19-12-13(16)17-7-18-14(12)20/h3,7-8,10-11H,4-6H2,1-2H3/t10-,11+/m0/s1
InChIKeyYROJDNYMZYVKSA-WDEREUQCSA-N
MW288.78 g/mol
LogP3.47
Rot. Bonds2

About 6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine

6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine (PubChem CID 87770231) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine.

Molecular Properties

Compound Name6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine
PubChem CID87770231
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine
SMILESCC1(C)[C@H]2CC=C(Cn3cnc4c(Cl)ncnc43)[C@H]1C2
InChIInChI=1S/C15H17ClN4/c1-15(2)10-4-3-9(11(15)5-10)6-20-8-19-12-13(16)17-7-18-14(12)20/h3,7-8,10-11H,4-6H2,1-2H3/t10-,11+/m0/s1
InChIKeyYROJDNYMZYVKSA-WDEREUQCSA-N
XLogP3.47
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine?
The IUPAC name of 6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine (CID 87770231) is 6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine.
What is the SMILES notation for 6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine?
The canonical SMILES for 6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine is CC1(C)[C@H]2CC=C(Cn3cnc4c(Cl)ncnc43)[C@H]1C2.
What is the InChIKey of 6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine?
The InChIKey is YROJDNYMZYVKSA-WDEREUQCSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-15(2)10-4-3-9(11(15)5-10)6-20-8-19-12-13(16)17-7-18-14(12)20/h3,7-8,10-11H,4-6H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine?
6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine has a molecular weight of 288.78 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]purine is sourced from PubChem (CID 87770231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).