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Urmc-099

CAS No.:
1229582-33-5
Catalog Number:
AG009CKJ
Molecular Formula:
C27H27N5
Molecular Weight:
421.5368
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥95%
1 week
United States
$93
- +
5mg
99%
1 week
United States
$140
- +
10mg
99%
1 week
United States
$182
- +
50mg
99%
1 week
United States
$432
- +
100mg
99%
1 week
United States
$682
- +
Product Description
Catalog Number:
AG009CKJ
Chemical Name:
Urmc-099
CAS Number:
1229582-33-5
Molecular Formula:
C27H27N5
Molecular Weight:
421.5368
MDL Number:
MFCD28168077
IUPAC Name:
3-(1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
InChI:
InChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-19)23-15-24-25(17-30-27(24)29-16-23)21-6-7-26-22(14-21)8-9-28-26/h2-9,14-17,28H,10-13,18H2,1H3,(H,29,30)
InChI Key:
QKKIWEILHCXECO-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)Cc1ccc(cc1)c1cnc2c(c1)c(c[nH]2)c1ccc2c(c1)cc[nH]2
Properties
Complexity:
611  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
421.227g/mol
Formal Charge:
0
Heavy Atom Count:
32  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
421.548g/mol
Monoisotopic Mass:
421.227g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
51A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3  
Literature
Title Journal
Discovery, synthesis, and characterization of an orally bioavailable, brain penetrant inhibitor of mixed lineage kinase 3. Journal of medicinal chemistry 20131024
Properties