2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine

C22H39N7O2 — CID 58291076

IUPAC2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine
SMILESCCCCOc1nc(N)c2nc(OC)n(CCCCCCN3CCN(CC)CC3)c2n1
InChIInChI=1S/C22H39N7O2/c1-4-6-17-31-21-25-19(23)18-20(26-21)29(22(24-18)30-3)12-10-8-7-9-11-28-15-13-27(5-2)14-16-28/h4-17H2,1-3H3,(H2,23,25,26)
InChIKeyKQMZNYJAWUFZAF-UHFFFAOYSA-N
MW433.60 g/mol
LogP2.79
Rot. Bonds13

About 2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine

2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine (PubChem CID 58291076) has the molecular formula C22H39N7O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine.

Molecular Properties

Compound Name2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine
PubChem CID58291076
Molecular FormulaC22H39N7O2
Molecular Weight433.60 g/mol
Exact Mass433.32
IUPAC Name2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine
SMILESCCCCOc1nc(N)c2nc(OC)n(CCCCCCN3CCN(CC)CC3)c2n1
InChIInChI=1S/C22H39N7O2/c1-4-6-17-31-21-25-19(23)18-20(26-21)29(22(24-18)30-3)12-10-8-7-9-11-28-15-13-27(5-2)14-16-28/h4-17H2,1-3H3,(H2,23,25,26)
InChIKeyKQMZNYJAWUFZAF-UHFFFAOYSA-N
XLogP2.79
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine
CID 58291024
2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-8-methoxypurin-6-amine
CID 58291008
9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511
3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid
CID 66781348
butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate
CID 59830178
2-cyclobutyloxy-8-methoxy-9-(4-piperidin-1-ylbutyl)purin-6-amine
CID 66727010
2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione
CID 58942876
2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine
CID 67183904
8-methoxy-9-(5-piperidin-1-ylpentyl)purin-6-amine
CID 91285974
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate
CID 58306071
2-butoxy-8-methoxy-9-(piperidin-3-ylmethyl)purin-6-amine
CID 58306241

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine?
The IUPAC name of 2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine (CID 58291076) is 2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine.
What is the SMILES notation for 2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine?
The canonical SMILES for 2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine is CCCCOc1nc(N)c2nc(OC)n(CCCCCCN3CCN(CC)CC3)c2n1.
What is the InChIKey of 2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine?
The InChIKey is KQMZNYJAWUFZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N7O2/c1-4-6-17-31-21-25-19(23)18-20(26-21)29(22(24-18)30-3)12-10-8-7-9-11-28-15-13-27(5-2)14-16-28/h4-17H2,1-3H3,(H2,23,25,26).
What are the key properties of 2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine?
2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine has a molecular weight of 433.60 g/mol, XLogP of 2.79, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine is sourced from PubChem (CID 58291076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).