2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine

C9H12N6 — CID 146917967

IUPAC2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine
SMILESNCCC1NC1c1ncnc2nc[nH]c12
InChIInChI=1S/C9H12N6/c10-2-1-5-6(15-5)7-8-9(13-3-11-7)14-4-12-8/h3-6,15H,1-2,10H2,(H,11,12,13,14)
InChIKeyACPJKCKDDNCVES-UHFFFAOYSA-N
MW204.24 g/mol
LogP-0.29
Rot. Bonds3

About 2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine

2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine (PubChem CID 146917967) has the molecular formula C9H12N6 and a molecular weight of 204.24 g/mol. Its IUPAC name is 2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine
PubChem CID146917967
Molecular FormulaC9H12N6
Molecular Weight204.24 g/mol
Exact Mass204.11
IUPAC Name2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine
SMILESNCCC1NC1c1ncnc2nc[nH]c12
InChIInChI=1S/C9H12N6/c10-2-1-5-6(15-5)7-8-9(13-3-11-7)14-4-12-8/h3-6,15H,1-2,10H2,(H,11,12,13,14)
InChIKeyACPJKCKDDNCVES-UHFFFAOYSA-N
XLogP-0.29
TPSA102.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine?
The IUPAC name of 2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine (CID 146917967) is 2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine.
What is the SMILES notation for 2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine?
The canonical SMILES for 2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine is NCCC1NC1c1ncnc2nc[nH]c12.
What is the InChIKey of 2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine?
The InChIKey is ACPJKCKDDNCVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6/c10-2-1-5-6(15-5)7-8-9(13-3-11-7)14-4-12-8/h3-6,15H,1-2,10H2,(H,11,12,13,14).
What are the key properties of 2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine?
2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine has a molecular weight of 204.24 g/mol, XLogP of -0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7H-purin-6-yl)aziridin-2-yl]ethanamine is sourced from PubChem (CID 146917967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).