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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Related Compounds

6-chloro-9-[(4-ethynylphenyl)methyl]purine
CID 166817447
(3R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-3-amine
CID 142325880
[(1S,2R)-2-[(6-chloropurin-9-yl)methyl]cyclopentyl]methanol
CID 15450648
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium
CID 14634830
(3S,8R,9S,10R,13S,14S,16S)-16-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 155551825
4-[(6-chloropurin-9-yl)methyl]-N-hydroxybenzamide
CID 177371892
6-chloro-9-[(1R,2S,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]purine
CID 46906150
3-[(6-chloropurin-9-yl)methyl]benzonitrile
CID 14022462
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
6-chloro-9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]purine
CID 10757082
2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide
CID 177373817
9-[(6-chloropurin-9-yl)methyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-ol
CID 25121590

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).