XL-765,SAR245409
- Iupac Name：N-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-methoxy-4-methylbenzamide
- CAS No.: 1123889-87-1
- Molecular Weight：599.662
- Modify Date.: 2022-11-05 22:28
1. Names and Identifiers
- 1.1 Name
- XL-765,SAR245409
- 1.2 Synonyms
CS-432 N-(4-(N-(3-((3,5-DiMethoxyphenyl)aMino)quinoxalin-2-yl)sulfaMoyl)phenyl)-3-Methoxy-4-MethylbenzaMide N-[2-[(3,5-Dimethoxyphenyl)amino]quinoxalin-3-yl]-4-[(4-methyl-3-methoxyphenyl)carbonyl]aminophenylsulfonamide XL765 XL765(Voxtalisib) XL-765,SAR245409 USP/EP/BP
- 1.3 CAS No.
- 1123889-87-1
- 1.4 CID
- 49867926
- 1.5 Molecular Formula
- C31H29N5O6S (isomer)
- 1.6 Inchi
- InChI=1S/C31H29N5O6S/c1-19-9-10-20(15-28(19)42-4)31(37)33-21-11-13-25(14-12-21)43(38,39)36-30-29(34-26-7-5-6-8-27(26)35-30)32-22-16-23(40-2)18-24(17-22)41-3/h5-18H,1-4H3,(H,32,34)(H,33,37)(H,35,36)
- 1.7 InChIkey
- HJSSPYJVWLTYHG-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4N=C3NC5=CC(=CC(=C5)OC)OC)OC
- 1.9 Isomers Smiles
- CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4N=C3NC5=CC(=CC(=C5)OC)OC)OC
2. Properties
- 2.1 Density
- 1.387
- 2.1 Refractive index
- 1.674
- 2.1 PSA
- 152.38000
- 2.1 logP
- 6.40940
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Computational chemical data
- Molecular Weight: 599.662g/mol
- Molecular Formula: C31H29N5O6S
- Compound Is Canonicalized: True
- XLogP3-AA: 5.1
- Exact Mass: 599.18385484
- Monoisotopic Mass: 599.18385484
- Complexity: 993
- Rotatable Bond Count: 10
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 10
- Topological Polar Surface Area: 149
- Heavy Atom Count: 43
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB7uABAAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAACx9AAAHgQQQAAADAyB3gIz97LIFAKoAydydHDCiD0lMiAJmDk2fNiMZ/LEvZuUMShv1B/I6ae6+D+OQAQBCgAIACCACAIUABAAQAAAAAAAAA==
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