2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

C24H29FN6O2 — CID 16813415

IUPAC2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CCCN4CCCCCC4)c(=O)n(C)c3nc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H29FN6O2/c1-17-16-30-20-21(26-23(30)31(17)19-10-8-18(25)9-11-19)27(2)24(33)29(22(20)32)15-7-14-28-12-5-3-4-6-13-28/h8-11,16H,3-7,12-15H2,1-2H3
InChIKeyLDJPWSTYQSYHRZ-UHFFFAOYSA-N
MW452.53 g/mol
LogP2.85
Rot. Bonds5

About 2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16813415) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16813415
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CCCN4CCCCCC4)c(=O)n(C)c3nc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H29FN6O2/c1-17-16-30-20-21(26-23(30)31(17)19-10-8-18(25)9-11-19)27(2)24(33)29(22(20)32)15-7-14-28-12-5-3-4-6-13-28/h8-11,16H,3-7,12-15H2,1-2H3
InChIKeyLDJPWSTYQSYHRZ-UHFFFAOYSA-N
XLogP2.85
TPSA69.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-(4-fluorophenyl)-4,7-dimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 7152019
6-(4-fluorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892729
6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 4891036
6-cyclopentyl-4,7-dimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 6463293
6-(2,4-dimethoxyphenyl)-4,7-dimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 4859138
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610489
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4888655
4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione
CID 16623923
6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 6462558
6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16615712
6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6463028
4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide
CID 45498296

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 16813415) is 2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(CCCN4CCCCCC4)c(=O)n(C)c3nc2n1-c1ccc(F)cc1.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is LDJPWSTYQSYHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-17-16-30-20-21(26-23(30)31(17)19-10-8-18(25)9-11-19)27(2)24(33)29(22(20)32)15-7-14-28-12-5-3-4-6-13-28/h8-11,16H,3-7,12-15H2,1-2H3.
What are the key properties of 2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 452.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16813415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).