6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one

C21H36N6O2 — CID 67233137

IUPAC6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCN(CCCC)CC3)c2n1
InChIInChI=1S/C21H36N6O2/c1-3-5-11-26-13-9-16(10-14-26)8-7-12-27-19-17(23-21(27)28)18(22)24-20(25-19)29-15-6-4-2/h16H,3-15H2,1-2H3,(H,23,28)(H2,22,24,25)
InChIKeyNVKZCIYFBBNHHB-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.17
Rot. Bonds11

About 6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one

6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one (PubChem CID 67233137) has the molecular formula C21H36N6O2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
PubChem CID67233137
Molecular FormulaC21H36N6O2
Molecular Weight404.56 g/mol
Exact Mass404.29
IUPAC Name6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCN(CCCC)CC3)c2n1
InChIInChI=1S/C21H36N6O2/c1-3-5-11-26-13-9-16(10-14-26)8-7-12-27-19-17(23-21(27)28)18(22)24-20(25-19)29-15-6-4-2/h16H,3-15H2,1-2H3,(H,23,28)(H2,22,24,25)
InChIKeyNVKZCIYFBBNHHB-UHFFFAOYSA-N
XLogP3.17
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one 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 6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one (CID 67233137) is 6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CCCC3CCN(CCCC)CC3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one?
The InChIKey is NVKZCIYFBBNHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O2/c1-3-5-11-26-13-9-16(10-14-26)8-7-12-27-19-17(23-21(27)28)18(22)24-20(25-19)29-15-6-4-2/h16H,3-15H2,1-2H3,(H,23,28)(H2,22,24,25).
What are the key properties of 6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one has a molecular weight of 404.56 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one is sourced from PubChem (CID 67233137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).