6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione

C22H21N5O3 — CID 4860245

IUPAC6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C22H21N5O3/c1-15-13-27-18-19(23-21(27)26(15)14-17-9-6-12-30-17)24(2)22(29)25(20(18)28)11-10-16-7-4-3-5-8-16/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeyDTSZKTQAWSTUQL-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.34
Rot. Bonds5

About 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione

6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 4860245) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID4860245
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C22H21N5O3/c1-15-13-27-18-19(23-21(27)26(15)14-17-9-6-12-30-17)24(2)22(29)25(20(18)28)11-10-16-7-4-3-5-8-16/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeyDTSZKTQAWSTUQL-UHFFFAOYSA-N
XLogP2.34
TPSA79.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione 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-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione (CID 4860245) is 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccco1.
What is the InChIKey of 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is DTSZKTQAWSTUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-15-13-27-18-19(23-21(27)26(15)14-17-9-6-12-30-17)24(2)22(29)25(20(18)28)11-10-16-7-4-3-5-8-16/h3-9,12-13H,10-11,14H2,1-2H3.
What are the key properties of 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione?
6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 403.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4860245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).