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1163719-91-2 | N-[4-[(3,4-dihydro-3-oxopyrido[2,3-b]pyrazin-8-yl)oxy]-2-(methylthio)phenyl]-N'-[3-(1,1-dimethylethyl)-1-phenyl-1H-pyrazol-5-yl]-urea
CAS No: 1163719-91-2 Catalog No: AG01EQ92 MDL No:
Product Description
Catalog Number:
AG01EQ92
Chemical Name:
N-[4-[(3,4-dihydro-3-oxopyrido[2,3-b]pyrazin-8-yl)oxy]-2-(methylthio)phenyl]-N'-[3-(1,1-dimethylethyl)-1-phenyl-1H-pyrazol-5-yl]-urea
CAS Number:
1163719-91-2
Molecular Formula:
C28H27N7O3S
Molecular Weight:
541.6241
IUPAC Name:
1-(5-tert-butyl-2-phenylpyrazol-3-yl)-3-[2-methylsulfanyl-4-[(3-oxo-8aH-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
InChI:
InChI=1S/C28H27N7O3S/c1-28(2,3)22-15-23(35(34-22)17-8-6-5-7-9-17)32-27(37)31-19-11-10-18(14-21(19)39-4)38-20-12-13-29-26-25(20)30-16-24(36)33-26/h5-16,25H,1-4H3,(H2,31,32,37)
InChI Key:
TVZCRHYNKWDVNP-UHFFFAOYSA-N
SMILES:
CSc1cc(ccc1NC(=O)Nc1cc(nn1c1ccccc1)C(C)(C)C)Oc1ccnc2c1ncc(=O)[nH]2
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
541.19g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
541.63g/mol
Monoisotopic Mass:
541.19g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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