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Home Other Building Blocks 1-[4-(1-{1,4-dioxaspiro[4.5]decan-8-yl}-4-{8-oxa-3-azabicyclo[3.2.1]octan-3-yl}pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-3-methylurea

1-[4-(1-{1,4-dioxaspiro[4.5]decan-8-yl}-4-{8-oxa-3-azabicyclo[3.2.1]octan-3-yl}pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-3-methylurea

CAS No.:
1144068-46-1
Catalog Number:
AG000B9J
Molecular Formula:
C27H33N7O4
Molecular Weight:
519.5954
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$125
- +
5mg
≥98%
1 week
United States
$165
- +
10mg
≥98%
1 week
United States
$258
- +
50mg
99%
1 week
United States
$1257
- +
100mg
99%
1 week
United States
$2057
- +
Product Description
Catalog Number:
AG000B9J
Chemical Name:
1-[4-(1-{1,4-dioxaspiro[4.5]decan-8-yl}-4-{8-oxa-3-azabicyclo[3.2.1]octan-3-yl}pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-3-methylurea
CAS Number:
1144068-46-1
Molecular Formula:
C27H33N7O4
Molecular Weight:
519.5954
MDL Number:
MFCD22420813
IUPAC Name:
1-[4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
InChI:
InChI=1S/C27H33N7O4/c1-28-26(35)30-18-4-2-17(3-5-18)23-31-24(33-15-20-6-7-21(16-33)38-20)22-14-29-34(25(22)32-23)19-8-10-27(11-9-19)36-12-13-37-27/h2-5,14,19-21H,6-13,15-16H2,1H3,(H2,28,30,35)
InChI Key:
QLHHRYZMBGPBJG-UHFFFAOYSA-N
SMILES:
CNC(=O)Nc1ccc(cc1)c1nc(N2CC3CCC(C2)O3)c2c(n1)n(nc2)C1CCC2(CC1)OCCO2
Properties
Complexity:
829  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
519.259g/mol
Formal Charge:
0
Heavy Atom Count:
38  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
519.606g/mol
Monoisotopic Mass:
519.259g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
2  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  
Literature
Title Journal
Biochemical and pharmacological inhibition of mTOR by rapamycin and an ATP-competitive mTOR inhibitor. Methods in molecular biology (Clifton, N.J.) 20120101
Discovery of 9-(6-aminopyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one (Torin2) as a potent, selective, and orally available mammalian target of rapamycin (mTOR) inhibitor for treatment of cancer. Journal of medicinal chemistry 20110310
Pyrazolopyrimidines as highly potent and selective, ATP-competitive inhibitors of the mammalian target of rapamycin (mTOR): optimization of the 1-substituent. Bioorganic & medicinal chemistry letters 20100215
Beyond rapalog therapy: preclinical pharmacology and antitumor activity of WYE-125132, an ATP-competitive and specific inhibitor of mTORC1 and mTORC2. Cancer research 20100115
Properties