Chem
J-GLOBAL ID：201807007949367783   Nikkaji number：J3.683.481A

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

(S)-N-[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： C34H42ClN11O3S
Molecular formula furigana： C34-H42-CL-N11-O3-S
Molecular weight： 720.290
InChI： InChI=1S/C34H42ClN11O3S/c1-5-6-7-11-29(47)40-25(12-13-34(4)43-44-34)31(48)36-14-15-45-16-18-46(19-17-45)28-20-27(38-23(3)39-28)41-33-37-21-26(50-33)32(49)42-30-22(2)9-8-10-24(30)35/h1,8-10,20-21,25H,6-7,11-19H2,2-4H3,(H,36,48)(H,40,47)(H,42,49)(H,37,38,39,41)/t25-/m0/s1
InChI key： XYKPKMIRIOCQKD-VWLOTQADSA-N
SMILES： Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCNC(=O)[C@H](CCC2(C)N=N2)NC(=O)CCCC#C)CC1
Systematic name  (3)：
  • (S)-N-[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-[(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-[(2S)-2-(hex-5-ynamido)-4-(3-methyl-3H-diazirin-3-yl)butanamido]ethyl}piperazin-1-yl)-2-methylpyrimidin-4-yl]amino}-1,3-thiazole-5-carboxamide
Other name (1)：
  • (S)-N-[2-[4-[6-[[5-[(2-Chloro-6-methylphenyl)carbamoyl]-2-thiazolyl]amino]-2-methyl-4-pyrimidinyl]-1-piperazinyl]ethyl]-2-[(5-hexynoyl)amino]-4-(3-methyl-3H-diazirine-3-yl)butanamide
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