CAS: 165049-28-5; (S)-Diethyl 2-(4-(2-(2-Amino-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidin-5-yl)Ethyl)Benzamido)Pentanedioate 4-Methylbenzenesulfonate

英文名称(S)-Diethyl 2-(4-(2-(2-Amino-4-Oxo-4,7-Dihydro-3H-Pyrrolo[2,3-D]Pyrimidin-5-yl)Ethyl)Benzamido)Pentanedioate 4-Methylbenzenesulfonate
中文名称(S)-2-(4-(2-(2-氨基-4-氧代-4,7-二氢-3H-吡咯并[2,3-d]嘧啶-5-基)乙基)苯甲酰胺基)戊二酸二乙酯4-甲基苯磺酸盐
IUPAC名称diethyl (4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoyl)-L-glutamate 4-methylbenzenesulfonate
其它别名N-[4-[2-(2-氨基-4,7-二氢-4-氧-1H-吡咯[2,3-D]嘧啶-5-基)乙基]苯甲酰]-L-谷氨酸二乙酯对甲苯磺酸盐; 5-[2-(4-{[(1S)-4-Ethoxy-1-(Ethoxycarbonyl)-4-Oxobutyl]Carbamoyl}Phenyl)Ethyl]-4-Oxo-4,7-Dihydro-1H-Pyrrolo[2,3-D]Pyrimidin-2-Aminium 4-Methylbenzenesulfonate
CAS编号165049-28-5
MFCD编号:MFCD12911689
EINECS号:605-383-3
FDA UNII编号:AC5W4UN7ET
分子式:C31H37N5O9S
分子量:655.73
产品CID: 838198
产品分类有机原料→分子砌块→芳杂环类化合物→吡咯类化合物

相似结构搜索
InChIKey: UANBXQTVHOIGGQ-LMOVPXPDSA-N
UANBXQTVHOIGGQ-VOPAOICTNA-N…
计算化学: 氢键受体数9.0氢键供体数6.0可旋转键数12.0

相似化合物

146943-43-3 1802552-10-8 1265908-61-9

物理性质

熔点>237 °C
密度1.59
PSA:224.36
LogP:2.69549
折射率1.723
溶解性Dichloromethane (Very Slightly), DMF (Slightly, Sonicated), DMSO (Slightly)
外观形态类白色至浅棕色固体
储存条件请置于阴暗处, 惰性气氛中,室温
产品应用该化合物用于治疗恶性胸膜间皮瘤(MPM).

MSDS等安全信息

GHS符号GHS07
警示词Warning
危险描述H302-H315-H319-H335
防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
安全声明H303+H313+H333

上下游产品

合成工艺路线路线简述

4-(4-羟基-1-丁炔基)苯甲酸甲酯置于sodium Hypochlorite,2,2,6,6-四甲基哌啶氧化物,2-氯-4,6-二甲氧基-1,3,5-三嗪,5,5-二溴巴比妥酸,5%-Palladium/activated Carbon,氢溴酸,氢气,Sodium Acetate,碳酸氢钠,溶剂黄146,N-甲基吗啉氧化物,Potassium Bromide,Sodium Hydroxide体系中,用乙醇,二氯甲烷,水,N,N-二甲基甲酰胺,乙腈用作溶剂,-10.0~40.0 °C,446.08 Kpa 条件下,反应 12.5H,反应生成N-[4-[2-(2-氨基-4,7-二氢-4-氧代-1H-吡咯并[2,3-D]嘧啶-5-基)乙基]苯甲酰]-L-谷氨酸二乙酯对甲苯磺酸盐
参考文献:A Practical Synthesis Of Multitargeted Antifolate Ly231514
标题:A Practical Synthesis Of Multitargeted Antifolate Ly231514
摘要:A Concise And Scalable Synthesis Of Ly231514 (1),A New Pyrrolo[2,3-D]Pyrimidine-Based Antitumor Agent,Is Presented. Reaction Of 2-Bromo-4-Arylbutanal 9 With 2,4-Diamino-6-Hydroxypyrimidine (10) Regioselectively Provided Pyrrolo[2,3-D] Pyrimidine 11,Representing The Core Structure Of The Drug,In Good Yield. Assimilation Of The Glutamic Acid Residue By Conventional Means Completed The Synthesis. Development Of The Optimized Synthetic Route Emphasized Avoiding Isolation Of The Relatively Unstable Aldehyde And Bromoaldehyde Intermediates.
Doi:10.1021/op9802172