2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine

C21H37N7O2 — CID 58291024

IUPAC2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine
SMILESCCCCOc1nc(N)c2nc(OC)n(CCCCCN3CCN(CC)CC3)c2n1
InChIInChI=1S/C21H37N7O2/c1-4-6-16-30-20-24-18(22)17-19(25-20)28(21(23-17)29-3)11-9-7-8-10-27-14-12-26(5-2)13-15-27/h4-16H2,1-3H3,(H2,22,24,25)
InChIKeyGARMFESYCJJSGV-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.40
Rot. Bonds12

About 2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine

2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine (PubChem CID 58291024) has the molecular formula C21H37N7O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine.

Molecular Properties

Compound Name2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine
PubChem CID58291024
Molecular FormulaC21H37N7O2
Molecular Weight419.57 g/mol
Exact Mass419.30
IUPAC Name2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine
SMILESCCCCOc1nc(N)c2nc(OC)n(CCCCCN3CCN(CC)CC3)c2n1
InChIInChI=1S/C21H37N7O2/c1-4-6-16-30-20-24-18(22)17-19(25-20)28(21(23-17)29-3)11-9-7-8-10-27-14-12-26(5-2)13-15-27/h4-16H2,1-3H3,(H2,22,24,25)
InChIKeyGARMFESYCJJSGV-UHFFFAOYSA-N
XLogP2.40
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine?
The IUPAC name of 2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine (CID 58291024) is 2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine.
What is the SMILES notation for 2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine?
The canonical SMILES for 2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine is CCCCOc1nc(N)c2nc(OC)n(CCCCCN3CCN(CC)CC3)c2n1.
What is the InChIKey of 2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine?
The InChIKey is GARMFESYCJJSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O2/c1-4-6-16-30-20-24-18(22)17-19(25-20)28(21(23-17)29-3)11-9-7-8-10-27-14-12-26(5-2)13-15-27/h4-16H2,1-3H3,(H2,22,24,25).
What are the key properties of 2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine?
2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine has a molecular weight of 419.57 g/mol, XLogP of 2.40, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine is sourced from PubChem (CID 58291024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).