2-chloro-7-ethylpurine

C7H7ClN4 — CID 133057473

IUPAC2-chloro-7-ethylpurine
SMILESCCn1cnc2nc(Cl)ncc21
InChIInChI=1S/C7H7ClN4/c1-2-12-4-10-6-5(12)3-9-7(8)11-6/h3-4H,2H2,1H3
InChIKeyXDCGNFBIEGTZAP-UHFFFAOYSA-N
MW182.61 g/mol
LogP1.50
Rot. Bonds1

About 2-chloro-7-ethylpurine

2-chloro-7-ethylpurine (PubChem CID 133057473) has the molecular formula C7H7ClN4 and a molecular weight of 182.61 g/mol. Its IUPAC name is 2-chloro-7-ethylpurine.

Molecular Properties

Compound Name2-chloro-7-ethylpurine
PubChem CID133057473
Molecular FormulaC7H7ClN4
Molecular Weight182.61 g/mol
Exact Mass182.04
IUPAC Name2-chloro-7-ethylpurine
SMILESCCn1cnc2nc(Cl)ncc21
InChIInChI=1S/C7H7ClN4/c1-2-12-4-10-6-5(12)3-9-7(8)11-6/h3-4H,2H2,1H3
InChIKeyXDCGNFBIEGTZAP-UHFFFAOYSA-N
XLogP1.50
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-ethylpurine?
The IUPAC name of 2-chloro-7-ethylpurine (CID 133057473) is 2-chloro-7-ethylpurine.
What is the SMILES notation for 2-chloro-7-ethylpurine?
The canonical SMILES for 2-chloro-7-ethylpurine is CCn1cnc2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-7-ethylpurine?
The InChIKey is XDCGNFBIEGTZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4/c1-2-12-4-10-6-5(12)3-9-7(8)11-6/h3-4H,2H2,1H3.
What are the key properties of 2-chloro-7-ethylpurine?
2-chloro-7-ethylpurine has a molecular weight of 182.61 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-ethylpurine is sourced from PubChem (CID 133057473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).