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1341200-45-0 structure

YUAALFPUEOYPNX-UHFFFAOYSA-N

Iupac Name:2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CAS No.:1341200-45-0
Molecular Weight:516.061
Molecular Formula:C24H30ClN7O2S (isomer)
1. Names and Identifiers
1.1 Synonyms

1341200-45-0 14D65TV20J 2-((5-chloro-2-((4-((4-methylpiperazin-1-yl)methyl)phenyl)amino)pyrimidin-4-yl)amino)-n,n-dimethylbenzenesulfonamide 2-[[5-Chloro-2-[[4-[(4-methyl-1-piperazinyl)methyl]phenyl]amino]-4-pyrimidinyl]amino]-N,N-dimethylbenzenesulfonamide 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide 2-{[5-chloro-2-({4-[(4-methylpiperazin-1-yl)methyl]phenyl}amino)pyrimidin-4-yl]amino}-N,N-dimethylbenzene-1-sulfonamide AK547241 AKOS026750306 AS-55868 B5940 BCP15884 BDBM50382425 CCG-269819 CHEMBL2022968 compound 13 CS-4281 DA-45909 DB15187 Dubermatinib Dubermatinib [USAN] EX-A609 FT-0700169 gtpl8863 HCl-2084 HY-12963 J-690134 MOLPORT-039-193-844 NCGC00481577-01 Q27089011 S7846 SB17174 SCHEMBL12813478 tp 0903 tp0903 TP-0903 unii-14d65tv20j WHO 10925 ZINC84617535

1.2 Inchi
InChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29)
1.3 InChkey
YUAALFPUEOYPNX-UHFFFAOYSA-N
1.4 Canonical Smiles
CN1CCN(CC1)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)N(C)C)Cl
1.5 Isomers Smiles
CN1CCN(CC1)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)N(C)C)Cl
2. 3D Conformer
3. Properties
3.1 Density
1.347±0.06 g/cm3(Predicted)
3.2 Boiling Point
664.7±65.0 °C(Predicted)
4. 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

5. Computational chemical data
  • Molecular Weight:516.061g/mol
  • Molecular Formula:C24H30ClN7O2S
  • Compound Is Canonicalized:True
  • Exact Mass:515.187
  • Monoisotopic Mass:515.187
  • Complexity:752
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:102A^2
  • Heavy Atom Count:35
  • 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: AAADceB7sABEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHAYQQAAADArBWiQ/8ZfIEAKg AjZnZHDCgDkxA6AJ2DwoZJiIaOLA2dHUJAhokALIyCcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAA AA==
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