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1172118-03-4 | ACETAMIDE, N-[6-[4-AMINO-1-[[1,2-DIHYDRO-8-METHYL-2-(2-METHYLPHENYL)-1-OXO-3-ISOQUINOLINYL]METHYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]-2-BENZOTHIAZOLYL]-
CAS No: 1172118-03-4 Catalog No: AG000DY3 MDL No:MFCD18251458
Product Description
Catalog Number:
AG000DY3
Chemical Name:
ACETAMIDE, N-[6-[4-AMINO-1-[[1,2-DIHYDRO-8-METHYL-2-(2-METHYLPHENYL)-1-OXO-3-ISOQUINOLINYL]METHYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]-2-BENZOTHIAZOLYL]-
CAS Number:
1172118-03-4
Molecular Formula:
C32H26N8O2S
Molecular Weight:
586.6662
MDL Number:
MFCD18251458
IUPAC Name:
N-[6-[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
InChI:
InChI=1S/C32H26N8O2S/c1-17-7-4-5-10-24(17)40-22(13-20-9-6-8-18(2)26(20)31(40)42)15-39-30-27(29(33)34-16-35-30)28(38-39)21-11-12-23-25(14-21)43-32(37-23)36-19(3)41/h4-14,16H,15H2,1-3H3,(H2,33,34,35)(H,36,37,41)
InChI Key:
UHZBJJRBPXOONG-UHFFFAOYSA-N
SMILES:
CC(=O)Nc1sc2c(n1)ccc(c2)c1nn(c2c1c(N)ncn2)Cc1cc2cccc(c2c(=O)n1c1ccccc1C)C
Properties
Complexity:
1090
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
586.19g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
586.674g/mol
Monoisotopic Mass:
586.19g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
160A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
Literature
| Title | Journal |
|---|---|
| PI3Kδ and PI3Kγ as targets for autoimmune and inflammatory diseases. | Journal of medicinal chemistry 20121025 |
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