6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one

C21H28N6O2 — CID 25169548

IUPAC6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C21H28N6O2/c1-2-3-11-29-20-24-18(22)17-19(25-20)27(21(28)23-17)14-16-8-6-7-15(12-16)13-26-9-4-5-10-26/h6-8,12H,2-5,9-11,13-14H2,1H3,(H,23,28)(H2,22,24,25)
InChIKeyJYMHIOKXCNJLDK-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.52
Rot. Bonds8

About 6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 25169548) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID25169548
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C21H28N6O2/c1-2-3-11-29-20-24-18(22)17-19(25-20)27(21(28)23-17)14-16-8-6-7-15(12-16)13-26-9-4-5-10-26/h6-8,12H,2-5,9-11,13-14H2,1H3,(H,23,28)(H2,22,24,25)
InChIKeyJYMHIOKXCNJLDK-UHFFFAOYSA-N
XLogP2.52
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.52
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-(pyrrolidin-1-ylmethyl)phenyl]methyl]-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-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one (CID 25169548) is 6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is JYMHIOKXCNJLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-2-3-11-29-20-24-18(22)17-19(25-20)27(21(28)23-17)14-16-8-6-7-15(12-16)13-26-9-4-5-10-26/h6-8,12H,2-5,9-11,13-14H2,1H3,(H,23,28)(H2,22,24,25).
What are the key properties of 6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 396.50 g/mol, XLogP of 2.52, 8 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-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 25169548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).