Home > Compound List > Compound details
164226040 molecular structure
click picture or here to close

N-{4-[(3R)-1-cyano-3-hydroxycyclopentyl]phenyl}-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide hydrochloride

ChemBase ID: 170130
Molecular Formular: C24H24ClN5O2
Molecular Mass: 449.93266
Monoisotopic Mass: 449.16185271
SMILES and InChIs

SMILES:
c1c(ccc(c1)NC(=O)c1cccnc1NCc1ccncc1)C1(CC[C@H](C1)O)C#N.Cl
Canonical SMILES:
N#CC1(CC[C@H](C1)O)c1ccc(cc1)NC(=O)c1cccnc1NCc1ccncc1.Cl
InChI:
InChI=1S/C24H23N5O2.ClH/c25-16-24(10-7-20(30)14-24)18-3-5-19(6-4-18)29-23(31)21-2-1-11-27-22(21)28-15-17-8-12-26-13-9-17;/h1-6,8-9,11-13,20,30H,7,10,14-15H2,(H,27,28)(H,29,31);1H/t20-,24?;/m1./s1
InChIKey:
MKYYCCAFGYUXJH-HWFYOASNSA-N

Cite this record

CBID:170130 http://www.chembase.cn/molecule-170130.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{4-[(3R)-1-cyano-3-hydroxycyclopentyl]phenyl}-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide hydrochloride
IUPAC Traditional name
N-{4-[(3R)-1-cyano-3-hydroxycyclopentyl]phenyl}-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide hydrochloride
Synonyms
rel-N-[4-[(1R,3R)-1-Cyano-3-hydroxycyclopentyl]phenyl]-2-[(4-pyridinylmethyl)amino]-3-pyridinecarboxamide Hydrochloride
cis-3-Hydroxy-apatinib Hydrochloride
rac cis-3-Hydroxy Apatinib Hydrochloride
PubChem SID
164226040
PubChem CID
71748818

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H802100 external link Add to cart
PubChem 71748818 external link
Data Source Data ID Price
TRC
H802100 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.698761  H Acceptors
H Donor LogD (pH = 5.5) 2.6336548 
LogD (pH = 7.4) 2.9007492  Log P 2.9048853 
Molar Refractivity 120.8293 cm3 Polarizability 44.491985 Å3
Polar Surface Area 110.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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

TRC TRC
Toronto Research Chemicals - H802100 external link
cis-3-Hydroxy Apatinib is a metabolite of the antiangiogenic agent and selective VEGFR2 inhibitor Apatinib (A726150).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ding, J, et al.: J. Chrom B Anal. Technol. Biomed. Life Sci., 895, 108 (2012)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle