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642928-07-2 molecular structure
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5-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

ChemBase ID: 169940
Molecular Formular: C23H32N6O4S
Molecular Mass: 488.60298
Monoisotopic Mass: 488.22057453
SMILES and InChIs

SMILES:
C1CN(CCN1S(=O)(=O)c1ccc(c(c1)c1nc2c(c(=O)[nH]1)n(nc2CCC)C)OCC)CC
Canonical SMILES:
CCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)nn2C)S(=O)(=O)N1CCN(CC1)CC
InChI:
InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)
InChIKey:
MJEXYQIZUOHDGY-UHFFFAOYSA-N

Cite this record

CBID:169940 http://www.chembase.cn/molecule-169940.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
IUPAC Traditional name
5-[2-ethoxy-5-(4-ethylpiperazin-1-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
Synonyms
5-[2-Ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one
Homo Sildenafil
CAS Number
642928-07-2
PubChem SID
162264072
PubChem CID
24756844

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H615150 external link Add to cart
PubChem 24756844 external link
Data Source Data ID Price
TRC
H615150 external link Add to cart Please log in.
Data Source Data ID
PubChem 24756844 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.982331  H Acceptors
H Donor LogD (pH = 5.5) 0.91844904 
LogD (pH = 7.4) 1.6710963  Log P 1.708398 
Molar Refractivity 144.6225 cm3 Polarizability 50.125225 Å3
Polar Surface Area 109.13 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
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
192-194°C expand Show data source
Storage Condition
-20°C Freezer 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 - H615150 external link
A new analogue of Sildenafil.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Koh, H., et al.: Drug Saf., 23, 351 (2000)
  • • Daraghmeh, N., et al.: J. Pharm. Biomed. Anal., 25, 483 (2000)
  • • Tseng, M., et al.: J. Food Drug Anal., 10, 112 (2000)
  • • Gratz, S., et al.: J. Pharm. Biomed. Anal., 36, 525 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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