4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline

C18H17N5O — CID 5270851

IUPAC4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1
InChIInChI=1S/C18H17N5O/c1-22(2)14-7-5-13(6-8-14)10-23-12-21-17-16(15-4-3-9-24-15)19-11-20-18(17)23/h3-9,11-12H,10H2,1-2H3
InChIKeyXFJPBABGYLXHCM-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.20
Rot. Bonds4

About 4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline

4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline (PubChem CID 5270851) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline
PubChem CID5270851
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1
InChIInChI=1S/C18H17N5O/c1-22(2)14-7-5-13(6-8-14)10-23-12-21-17-16(15-4-3-9-24-15)19-11-20-18(17)23/h3-9,11-12H,10H2,1-2H3
InChIKeyXFJPBABGYLXHCM-UHFFFAOYSA-N
XLogP3.20
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline 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 4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline (CID 5270851) is 4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline is CN(C)c1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1.
What is the InChIKey of 4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline?
The InChIKey is XFJPBABGYLXHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-22(2)14-7-5-13(6-8-14)10-23-12-21-17-16(15-4-3-9-24-15)19-11-20-18(17)23/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline?
4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline has a molecular weight of 319.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(furan-2-yl)purin-9-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 5270851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).