9-(5-chloropentyl)-2,8-dimethylpurin-6-amine

C12H18ClN5 — CID 91036513

IUPAC9-(5-chloropentyl)-2,8-dimethylpurin-6-amine
SMILESCc1nc(N)c2nc(C)n(CCCCCCl)c2n1
InChIInChI=1S/C12H18ClN5/c1-8-15-11(14)10-12(16-8)18(9(2)17-10)7-5-3-4-6-13/h3-7H2,1-2H3,(H2,14,15,16)
InChIKeyZVTTVEUWNVJBMO-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.43
Rot. Bonds5

About 9-(5-chloropentyl)-2,8-dimethylpurin-6-amine

9-(5-chloropentyl)-2,8-dimethylpurin-6-amine (PubChem CID 91036513) has the molecular formula C12H18ClN5 and a molecular weight of 267.76 g/mol. Its IUPAC name is 9-(5-chloropentyl)-2,8-dimethylpurin-6-amine.

Molecular Properties

Compound Name9-(5-chloropentyl)-2,8-dimethylpurin-6-amine
PubChem CID91036513
Molecular FormulaC12H18ClN5
Molecular Weight267.76 g/mol
Exact Mass267.13
IUPAC Name9-(5-chloropentyl)-2,8-dimethylpurin-6-amine
SMILESCc1nc(N)c2nc(C)n(CCCCCCl)c2n1
InChIInChI=1S/C12H18ClN5/c1-8-15-11(14)10-12(16-8)18(9(2)17-10)7-5-3-4-6-13/h3-7H2,1-2H3,(H2,14,15,16)
InChIKeyZVTTVEUWNVJBMO-UHFFFAOYSA-N
XLogP2.43
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(5-chloropentyl)-2,8-dimethylpurin-6-amine?
The IUPAC name of 9-(5-chloropentyl)-2,8-dimethylpurin-6-amine (CID 91036513) is 9-(5-chloropentyl)-2,8-dimethylpurin-6-amine.
What is the SMILES notation for 9-(5-chloropentyl)-2,8-dimethylpurin-6-amine?
The canonical SMILES for 9-(5-chloropentyl)-2,8-dimethylpurin-6-amine is Cc1nc(N)c2nc(C)n(CCCCCCl)c2n1.
What is the InChIKey of 9-(5-chloropentyl)-2,8-dimethylpurin-6-amine?
The InChIKey is ZVTTVEUWNVJBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5/c1-8-15-11(14)10-12(16-8)18(9(2)17-10)7-5-3-4-6-13/h3-7H2,1-2H3,(H2,14,15,16).
What are the key properties of 9-(5-chloropentyl)-2,8-dimethylpurin-6-amine?
9-(5-chloropentyl)-2,8-dimethylpurin-6-amine has a molecular weight of 267.76 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-chloropentyl)-2,8-dimethylpurin-6-amine is sourced from PubChem (CID 91036513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).