Chem
J-GLOBAL ID：201807012303183734   Nikkaji number：J3.683.483H

(S)-N-[2-[2-[2-[4-[6-[[5-[(2-Chloro-6-methylphenyl)carbamoyl]-2-thiazolyl]amino]-2-methyl-4-pyrimidinyl]-1-piperazinyl]ethoxy]ethoxy]ethyl]-2-[(5-hexynoyl)amino]-4-(3-methyl-3H-diazirine-3-yl)butanamide

(S)-N-[2-[2-[2-[4-[6-[[5-[(2-クロロ-6-メチルフェニル)カルバモイル]-2-チアゾリル]アミノ]-2-メチル-4-ピリミジニル]-1-ピペラジニル]エトキシ]エトキシ]エチル]-2-[(5-ヘキシノイル)アミノ]-4-(3-メチル-3H-ジアジリン-3-イル)ブタンアミド
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C38H50ClN11O5S
Molecular formula furigana： C38-H50-CL-N11-O5-S
Molecular weight： 808.400
InChI： InChI=1S/C38H50ClN11O5S/c1-5-6-7-11-33(51)44-29(12-13-38(4)47-48-38)35(52)40-14-20-54-22-23-55-21-19-49-15-17-50(18-16-49)32-24-31(42-27(3)43-32)45-37-41-25-30(56-37)36(53)46-34-26(2)9-8-10-28(34)39/h1,8-10,24-25,29H,6-7,11-23H2,2-4H3,(H,40,52)(H,44,51)(H,46,53)(H,41,42,43,45)/t29-/m0/s1
InChI key： BAGSIZVWVQTBPF-LJAQVGFWSA-N
SMILES： Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCOCCOCCNC(=O)[C@H](CCC2(C)N=N2)NC(=O)CCCC#C)CC1
Systematic name  (3)：
  • (S)-N-[2-[2-[2-[4-[6-[[5-[(2-クロロ-6-メチルフェニル)カルバモイル]-2-チアゾリル]アミノ]-2-メチル-4-ピリミジニル]-1-ピペラジニル]エトキシ]エトキシ]エチル]-2-[(5-ヘキシノイル)アミノ]-4-(3-メチル-3H-ジアジリン-3-イル)ブタンアミド
  • N-(2-クロロ-6-メチルフェニル)-2-[(6-{4-[2-(2-{2-[(2S)-2-(ヘキサ-5-インアミド)-4-(3-メチル-3H-ジアジリン-3-イル)ブタンアミド]エトキシ}エトキシ)エチル]ピペラジン-1-イル}-2-メチルピリミジン-4-イル)アミノ]-1,3-チアゾール-5-カルボキサミド
  • N-(2-chloro-6-methylphenyl)-2-[(6-{4-[2-(2-{2-[(2S)-2-(hex-5-ynamido)-4-(3-methyl-3H-diazirin-3-yl)butanamido]ethoxy}ethoxy)ethyl]piperazin-1-yl}-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
Other name (1)：
  • (S)-N-[2-[2-[2-[4-[6-[[5-[(2-Chloro-6-methylphenyl)carbamoyl]-2-thiazolyl]amino]-2-methyl-4-pyrimidinyl]-1-piperazinyl]ethoxy]ethoxy]ethyl]-2-[(5-hexynoyl)amino]-4-(3-methyl-3H-diazirine-3-yl)butanamide
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