Home > Compound List > Compound details
628279-07-2 molecular structure
click picture or here to close

N-[4-({3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}methyl)phenyl]acetamide

ChemBase ID: 1775
Molecular Formular: C25H26FN5O3
Molecular Mass: 463.5040432
Monoisotopic Mass: 463.20196794
SMILES and InChIs

SMILES:
O=C(C)Nc1ccc(cc1)Cc1nc2n(CCCC)c(=O)n(c(=O)c2[nH]1)Cc1ccccc1F
Canonical SMILES:
CCCCn1c2nc([nH]c2c(=O)n(c1=O)Cc1ccccc1F)Cc1ccc(cc1)NC(=O)C
InChI:
InChI=1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)
InChIKey:
JHSHXKJSPVHPCJ-UHFFFAOYSA-N

Cite this record

CBID:1775 http://www.chembase.cn/molecule-1775.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-({3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}methyl)phenyl]acetamide
IUPAC Traditional name
N-[4-({3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl}methyl)phenyl]acetamide
Synonyms
N-[4-[[3-Butyl-1-[(2-fluorophenyl)methyl]-2,3,6,9-tetrahydro-2,6-dioxo-1H-purin-8-yl]methyl]phenyl]acetamide
N-[4-[1-(2-Fluorobenzyl)-3-butyl-2,6-dixo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]phenyl]acetamide
1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
CAS Number
628279-07-2
PubChem SID
46504933
160965231
PubChem CID
447371

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
TRC
F588520 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 7.857844  H Acceptors
H Donor LogD (pH = 5.5) 3.6151993 
LogD (pH = 7.4) 3.5051873  Log P 3.6168673 
Molar Refractivity 127.6627 cm3 Polarizability 47.03535 Å3
Polar Surface Area 98.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 3.63  LOG S -4.22 
Solubility (Water) 2.77e-02 g/l 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

DrugBank DrugBank TRC TRC
DrugBank - DB02008 external link
Drug information: experimental
Toronto Research Chemicals - F588520 external link
It is used for the preparation of amide-substituted xanthine derivatives as phosphoenolpyruvate carboxykinase inhibitors with gluconeogenesis modulating activity for treating type 2 diabetes.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kawashima, Y., et al.: Chem. Pharm. Bull., 43, 1132 (1995)
  • • Sun, Y., et al.: J. Biol. Chem., 277, 23301 (1995)
  • • Foley, L., et al.: Bioorg. Med. Chem. Lett., 13, 3871 (1995)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle