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105219-56-5 molecular structure
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N-[4-(1-cyanocyclopentyl)phenyl]-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide hydrochloride

ChemBase ID: 160750
Molecular Formular: C24H24ClN5O
Molecular Mass: 433.93326
Monoisotopic Mass: 433.16693809
SMILES and InChIs

SMILES:
c1c(ccc(c1)NC(=O)c1cccnc1NCc1ccncc1)C1(CCCC1)C#N.Cl
Canonical SMILES:
N#CC1(CCCC1)c1ccc(cc1)NC(=O)c1cccnc1NCc1ccncc1.Cl
InChI:
InChI=1S/C24H23N5O.ClH/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18;/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30);1H
InChIKey:
YJFMYZMORFXPKW-UHFFFAOYSA-N

Cite this record

CBID:160750 http://www.chembase.cn/molecule-160750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-(1-cyanocyclopentyl)phenyl]-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide hydrochloride
IUPAC Traditional name
N-[4-(1-cyanocyclopentyl)phenyl]-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide hydrochloride
Synonyms
4-[3-[4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-1-oxopropyl]morpholine
WEB 2086BS
WEB 2086
Apafant
CAS Number
105219-56-5
PubChem SID
162254885
PubChem CID
45136888

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A726100 external link Add to cart
PubChem 45136888 external link
Data Source Data ID Price
TRC
A726100 external link Add to cart Please log in.
Data Source Data ID
PubChem 45136888 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.69911  H Acceptors
H Donor LogD (pH = 5.5) 4.0203733 
LogD (pH = 7.4) 4.2874675  Log P 4.2916036 
Molar Refractivity 119.1598 cm3 Polarizability 43.87182 Å3
Polar Surface Area 90.7 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
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
186-188°C expand Show data source
Storage Condition
Hygroscopic, Store under Inert atmosphere -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 - A726100 external link
Platelet activating factor (PAF) antagonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Casals-Stenzel, J., et al.: J. Pharmacol. Exp. Ther., 241, 974 (1987)
  • • Adamus, W.S., et al.: Clin. Pharmacol. Ther., 47, 456 (1987)
  • • Brecht, H.M., et al.: Arzneim.-Forsch., 41, 51 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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