8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine

C16H17ClN4O — CID 101335393

IUPAC8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine
SMILESCC(C)=CC#Cc1ncnc2c1nc(Cl)n2C1CCCCO1
InChIInChI=1S/C16H17ClN4O/c1-11(2)6-5-7-12-14-15(19-10-18-12)21(16(17)20-14)13-8-3-4-9-22-13/h6,10,13H,3-4,8-9H2,1-2H3
InChIKeyQHADYXMPQSBESN-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.50
Rot. Bonds1

About 8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine

8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine (PubChem CID 101335393) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine.

Molecular Properties

Compound Name8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine
PubChem CID101335393
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine
SMILESCC(C)=CC#Cc1ncnc2c1nc(Cl)n2C1CCCCO1
InChIInChI=1S/C16H17ClN4O/c1-11(2)6-5-7-12-14-15(19-10-18-12)21(16(17)20-14)13-8-3-4-9-22-13/h6,10,13H,3-4,8-9H2,1-2H3
InChIKeyQHADYXMPQSBESN-UHFFFAOYSA-N
XLogP3.50
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-8-methyl-9-[(2R)-oxan-2-yl]purine
CID 129389721
6-chloro-9-(oxan-2-yl)purine-8-carbaldehyde
CID 146349551
9-(oxan-2-yl)-6-propan-2-ylpurine
CID 15277787
6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde
CID 153403283
6-(3,3-diethoxyprop-1-ynyl)-9-(oxan-2-yl)purine
CID 57328184
8-N-(3-aminopropyl)-6-N-(3-methylbut-2-enyl)-9-(oxan-2-yl)purine-6,8-diamine
CID 121417393
8-methyl-9-(oxan-2-yl)purine
CID 133062486
3-[6-chloro-9-(oxolan-2-yl)purin-8-yl]propan-1-ol
CID 90897560
(3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine
CID 169200073
8-(3-methylbutoxy)-9-[(2R)-oxan-2-yl]purin-6-amine
CID 69089530
9-(oxan-2-yl)-8-(2-phenylethynyl)-6-phenylsulfanylpurine
CID 134840059
2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 53390775

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine?
The IUPAC name of 8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine (CID 101335393) is 8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine.
What is the SMILES notation for 8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine?
The canonical SMILES for 8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine is CC(C)=CC#Cc1ncnc2c1nc(Cl)n2C1CCCCO1.
What is the InChIKey of 8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine?
The InChIKey is QHADYXMPQSBESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-11(2)6-5-7-12-14-15(19-10-18-12)21(16(17)20-14)13-8-3-4-9-22-13/h6,10,13H,3-4,8-9H2,1-2H3.
What are the key properties of 8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine?
8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine has a molecular weight of 316.79 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine is sourced from PubChem (CID 101335393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).