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949091-38-7 molecular structure
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5-{2-ethoxy-5-[2-(4-methylpiperazin-1-yl)acetyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

ChemBase ID: 175564
Molecular Formular: C24H32N6O3
Molecular Mass: 452.54928
Monoisotopic Mass: 452.25358891
SMILES and InChIs

SMILES:
[nH]1c(nc2c(c1=O)n(nc2CCC)C)c1c(ccc(c1)C(=O)CN1CCN(CC1)C)OCC
Canonical SMILES:
CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)CN1CCN(CC1)C)C
InChI:
InChI=1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32)
InChIKey:
BEAXWKCHSPVXQB-UHFFFAOYSA-N

Cite this record

CBID:175564 http://www.chembase.cn/molecule-175564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{2-ethoxy-5-[2-(4-methylpiperazin-1-yl)acetyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
IUPAC Traditional name
5-{2-ethoxy-5-[2-(4-methylpiperazin-1-yl)acetyl]phenyl}-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
Synonyms
5-[2-Ethoxy-5-[2-(4-methyl-1-piperazinyl)acetyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one
Nor Acetildenafil
CAS Number
949091-38-7
PubChem SID
164231474
PubChem CID
29949815

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N660500 external link Add to cart
PubChem 29949815 external link
Data Source Data ID Price
TRC
N660500 external link Add to cart Please log in.
Data Source Data ID
PubChem 29949815 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.921685  H Acceptors
H Donor LogD (pH = 5.5) 0.015547254 
LogD (pH = 7.4) 1.5225865  Log P 1.7473531 
Molar Refractivity 141.7544 cm3 Polarizability 48.227417 Å3
Polar Surface Area 92.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Melting Point
135-139°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N660500 external link
Acetildenafil derivative. A new Sildenafil analogue detected as an adulterant in an herbal dietary supplement.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Blok-Tip, L., et al.: Food Addit. Contam., 21, 737 (2004)
  • • Sabucedo, A., et al.: J. Am. Med. Assoc., 291, 560 (2004)
  • • Fleshner, N., et al.: J. Urol., 174, 636 (2004)
  • • Lai, K., et al.: J. Food Drug Anal., 14, 19 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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