9-chloro-7-ethyl-8H-purine

C7H9ClN4 — CID 174363442

IUPAC9-chloro-7-ethyl-8H-purine
SMILESCCN1CN(Cl)c2ncncc21
InChIInChI=1S/C7H9ClN4/c1-2-11-5-12(8)7-6(11)3-9-4-10-7/h3-4H,2,5H2,1H3
InChIKeyDIYBADHIHCNZAX-UHFFFAOYSA-N
MW184.63 g/mol
LogP1.23
Rot. Bonds1

About 9-chloro-7-ethyl-8H-purine

9-chloro-7-ethyl-8H-purine (PubChem CID 174363442) has the molecular formula C7H9ClN4 and a molecular weight of 184.63 g/mol. Its IUPAC name is 9-chloro-7-ethyl-8H-purine.

Molecular Properties

Compound Name9-chloro-7-ethyl-8H-purine
PubChem CID174363442
Molecular FormulaC7H9ClN4
Molecular Weight184.63 g/mol
Exact Mass184.05
IUPAC Name9-chloro-7-ethyl-8H-purine
SMILESCCN1CN(Cl)c2ncncc21
InChIInChI=1S/C7H9ClN4/c1-2-11-5-12(8)7-6(11)3-9-4-10-7/h3-4H,2,5H2,1H3
InChIKeyDIYBADHIHCNZAX-UHFFFAOYSA-N
XLogP1.23
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-ethyl-8H-purine?
The IUPAC name of 9-chloro-7-ethyl-8H-purine (CID 174363442) is 9-chloro-7-ethyl-8H-purine.
What is the SMILES notation for 9-chloro-7-ethyl-8H-purine?
The canonical SMILES for 9-chloro-7-ethyl-8H-purine is CCN1CN(Cl)c2ncncc21.
What is the InChIKey of 9-chloro-7-ethyl-8H-purine?
The InChIKey is DIYBADHIHCNZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4/c1-2-11-5-12(8)7-6(11)3-9-4-10-7/h3-4H,2,5H2,1H3.
What are the key properties of 9-chloro-7-ethyl-8H-purine?
9-chloro-7-ethyl-8H-purine has a molecular weight of 184.63 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-ethyl-8H-purine is sourced from PubChem (CID 174363442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).