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1207961-33-8 molecular structure
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2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

ChemBase ID: 176421
Molecular Formular: C22H23ClF3N7O2
Molecular Mass: 509.9119296
Monoisotopic Mass: 509.15538535
SMILES and InChIs

SMILES:
c1(nc2c(c(n1)c1c(cc(cc1C)Cl)OCCn1ncc(c1)F)CN(C2)C(=O)NCC(C)(F)F)N
Canonical SMILES:
Nc1nc2CN(Cc2c(n1)c1c(C)cc(cc1OCCn1ncc(c1)F)Cl)C(=O)NCC(F)(F)C
InChI:
InChI=1S/C22H23ClF3N7O2/c1-12-5-13(23)6-17(35-4-3-33-8-14(24)7-29-33)18(12)19-15-9-32(10-16(15)30-20(27)31-19)21(34)28-11-22(2,25)26/h5-8H,3-4,9-11H2,1-2H3,(H,28,34)(H2,27,30,31)
InChIKey:
IRGGXYIIIARJBD-UHFFFAOYSA-N

Cite this record

CBID:176421 http://www.chembase.cn/molecule-176421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
IUPAC Traditional name
2-amino-4-{4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
Synonyms
2-Amino-4-[4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl]-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PF04942847
PF-4942847
CAS Number
1207961-33-8
PubChem SID
164232331
PubChem CID
46174270

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P294025 external link Add to cart
PubChem 46174270 external link
Data Source Data ID Price
TRC
P294025 external link Add to cart Please log in.
Data Source Data ID
PubChem 46174270 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.4757  H Acceptors
H Donor LogD (pH = 5.5) 2.86978 
LogD (pH = 7.4) 2.8702588  Log P 2.870268 
Molar Refractivity 135.6528 cm3 Polarizability 46.90569 Å3
Polar Surface Area 111.19 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P294025 external link
A novel potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitor of heat shock protein 90 (Hsp90). It has been shown to induce degradation of multiple client proteins, cell-cycle block, apoptosis, and inhibits cell proliferati

REFERENCES

REFERENCES

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  • • Zehnder, L. et al.: J. Med. Chem., 54, 3368 (2011)
  • • Mehta, P.P. et al.: Clin. Cancer Res., 17, 5432 (2011)
  • • Yamakazi, S. et al.: J. Pharmacol. Exp. Therap., 338, 964 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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