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1163719-51-4 | Urea, N-[4-[(3,4-dihydro-3-oxopyrido[2,3-b]pyrazin-8-yl)oxy]-2-(methylthio)phenyl]-N'-[3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-
CAS No: 1163719-51-4 Catalog No: AG000CBD MDL No:
Product Description
Catalog Number:
AG000CBD
Chemical Name:
Urea, N-[4-[(3,4-dihydro-3-oxopyrido[2,3-b]pyrazin-8-yl)oxy]-2-(methylthio)phenyl]-N'-[3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-
CAS Number:
1163719-51-4
Molecular Formula:
C29H29N7O3S
Molecular Weight:
555.6507
IUPAC Name:
1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
InChI:
InChI=1S/C29H29N7O3S/c1-17-6-8-18(9-7-17)36-24(15-23(35-36)29(2,3)4)33-28(38)32-20-11-10-19(14-22(20)40-5)39-21-12-13-30-27-26(21)31-16-25(37)34-27/h6-16H,1-5H3,(H,30,34,37)(H2,32,33,38)
InChI Key:
YTDHTKGXXMJUSH-UHFFFAOYSA-N
SMILES:
CSc1cc(ccc1NC(=O)Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Oc1ccnc2c1ncc(=O)[nH]2
Properties
Complexity:
922
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
555.205g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
555.657g/mol
Monoisotopic Mass:
555.205g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
Literature
| Title | Journal |
|---|---|
| Novel hinge binder improves activity and pharmacokinetic properties of BRAF inhibitors. | Journal of medicinal chemistry 20100812 |
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