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910232-84-7 | N-[3-[4,5-Dihydro-4-methyl-6-[[4-(4-morpholinylcarbonyl)phenyl]amino]-5-oxo-2-pyrazinyl]-2-methylphenyl]-4-(1,1-dimethylethyl)benzamide
CAS No: 910232-84-7 Catalog No: AG003A5V MDL No:MFCD18782602
Product Description
Catalog Number:
AG003A5V
Chemical Name:
N-[3-[4,5-Dihydro-4-methyl-6-[[4-(4-morpholinylcarbonyl)phenyl]amino]-5-oxo-2-pyrazinyl]-2-methylphenyl]-4-(1,1-dimethylethyl)benzamide
CAS Number:
910232-84-7
Molecular Formula:
C34H37N5O4
Molecular Weight:
579.6887
MDL Number:
MFCD18782602
IUPAC Name:
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
InChI:
InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-13-25(14-10-23)34(2,3)4)29-21-38(5)33(42)30(36-29)35-26-15-11-24(12-16-26)32(41)39-17-19-43-20-18-39/h6-16,21H,17-20H2,1-5H3,(H,35,36)(H,37,40)
InChI Key:
JIFCFQDXHMUPGP-UHFFFAOYSA-N
SMILES:
Cc1c(cccc1c1cn(C)c(=O)c(n1)Nc1ccc(cc1)C(=O)N1CCOCC1)NC(=O)c1ccc(cc1)C(C)(C)C
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
579.285g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
579.701g/mol
Monoisotopic Mass:
579.285g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
Literature
| Title | Journal |
|---|---|
| Potent and selective Bruton's tyrosine kinase inhibitors: discovery of GDC-0834. | Bioorganic & medicinal chemistry letters 20150315 |
| Bruton's tyrosine kinase inhibitors: approaches to potent and selective inhibition, preclinical and clinical evaluation for inflammatory diseases and B cell malignancies. | Journal of medicinal chemistry 20120524 |
| Specific Btk inhibition suppresses B cell- and myeloid cell-mediated arthritis. | Nature chemical biology 20110101 |
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