2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine

C13H18N8O — CID 155564198

IUPAC2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine
SMILESCOCCNc1nc(NCCc2cnc[nH]2)nc2nc[nH]c12
InChIInChI=1S/C13H18N8O/c1-22-5-4-15-11-10-12(19-8-18-10)21-13(20-11)16-3-2-9-6-14-7-17-9/h6-8H,2-5H2,1H3,(H,14,17)(H3,15,16,18,19,20,21)
InChIKeyHLJPSHFWOVUCSP-UHFFFAOYSA-N
MW302.34 g/mol
LogP0.79
Rot. Bonds8

About 2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine

2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine (PubChem CID 155564198) has the molecular formula C13H18N8O and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine
PubChem CID155564198
Molecular FormulaC13H18N8O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine
SMILESCOCCNc1nc(NCCc2cnc[nH]2)nc2nc[nH]c12
InChIInChI=1S/C13H18N8O/c1-22-5-4-15-11-10-12(19-8-18-10)21-13(20-11)16-3-2-9-6-14-7-17-9/h6-8H,2-5H2,1H3,(H,14,17)(H3,15,16,18,19,20,21)
InChIKeyHLJPSHFWOVUCSP-UHFFFAOYSA-N
XLogP0.79
TPSA116.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine (CID 155564198) is 2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine is COCCNc1nc(NCCc2cnc[nH]2)nc2nc[nH]c12.
What is the InChIKey of 2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine?
The InChIKey is HLJPSHFWOVUCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8O/c1-22-5-4-15-11-10-12(19-8-18-10)21-13(20-11)16-3-2-9-6-14-7-17-9/h6-8H,2-5H2,1H3,(H,14,17)(H3,15,16,18,19,20,21).
What are the key properties of 2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine?
2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine has a molecular weight of 302.34 g/mol, XLogP of 0.79, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1H-imidazol-5-yl)ethyl]-6-N-(2-methoxyethyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 155564198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).