Cas no 869791-42-4 (N-Methyl Pemetrexed)

N-Methyl Pemetrexed structure
N-Methyl Pemetrexed structure
Product Name:N-Methyl Pemetrexed
CAS No:869791-42-4
MF:C21H23N5O6
MW:441.437224626541
CID:1062287
PubChem ID:91974867
Update Time:2024-10-26

N-Methyl Pemetrexed Chemical and Physical Properties

Names and Identifiers

    • N-Methyl Pemetrexed
    • N-[4-[2-(2-Amino-4,7-dihydro-1-methyl-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid (ACI)
    • Pemetrexed disodium heptahydrate impurity A [EP]
    • HY-137773
    • 869791-42-4
    • DA-56213
    • (S)-2-(4-(2-(2-Amino-1-methyl-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioic acid
    • PeMetrexed EP IMpurity A
    • N-(4-(2-(2-Amino-4,7-dihydro-1-methyl-4-oxo-1H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-L-glutamic acid
    • UNII-QDJ47U4SYL
    • (2S)-2-[[4-[2-(2-amino-1-methyl-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-pentanedioic acid
    • (S)-2-(4-(2-(2-Imino-1-methyl-4-oxo-2,3,4,7-tetrahydro-1H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzamido)pentanedioic acid
    • (4-(2-(2-Amino-1-methyl-4-oxo-4,7-dihydro-1H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-L-glutamic acid
    • (2S)-2-[[4-[2-(2-Amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
    • (2S)-2-[[4-[2-(2-Amino-1-methyl-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic Acid
    • L-Glutamic acid, N-(4-(2-(2-amino-4,7-dihydro-1-methyl-4-oxo-1H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-
    • PEMETREXED DISODIUM HEPTAHYDRATE IMPURITY A [EP IMPURITY]
    • QDJ47U4SYL
    • CS-0141870
    • (2S)-2-((4-(2-(2-Amino-1-methyl-4-oxo-4,7-dihydro-1H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)amino)-pentanedioic acid
    • Inchi： 1S/C21H23N5O6/c1-26-17-16(19(30)25-21(26)22)13(10-23-17)7-4-11-2-5-12(6-3-11)18(29)24-14(20(31)32)8-9-15(27)28/h2-3,5-6,10,14,23H,4,7-9H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H2,22,25,30)/t14-/m0/s1
    • InChI Key： JKULRGFPYBAJTE-AWEZNQCLSA-N
    • SMILES： C(C1=CNC2N(C(=NC(C1=2)=O)N)C)CC1C=CC(C(=O)N[C@H](C(=O)O)CCC(=O)O)=CC=1

Computed Properties

  • Exact Mass: 441.16483347g/mol
  • Monoisotopic Mass: 441.16483347g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 9
  • Complexity: 779
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.4
  • Topological Polar Surface Area: 178?2

N-Methyl Pemetrexed Security Information

N-Methyl Pemetrexed Pricemore >>

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N-Methyl Pemetrexed Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Sodium hydroxide Solvents: Water ;  2 h, rt
1.2 Reagents: Hydrochloric acid Solvents: Water ;  pH 3.0
Reference
Synthesis and physicochemical characterization of the impurities of pemetrexed disodium, an anticancer drug
Michalak, Olga; et al, Molecules, 2015, 20(6), 10004-10031

Production Method 2

Reaction Conditions
1.1 Reagents: Triethylamine Solvents: Dimethylformamide ;  40 h, 24 °C
1.2 Reagents: Sodium hydroxide Solvents: Water ;  30 min, 24 °C
1.3 Reagents: Hydrochloric acid Solvents: Ethanol ,  Water ;  pH 3.5
Reference
Determination of the Source of the N-Methyl Impurity in the Synthesis of Pemetrexed Disodium Heptahydrate
Kjell, Douglas P.; et al, Organic Process Research & Development, 2005, 9(6), 738-742

Production Method 3

Reaction Conditions
1.1 Reagents: Triethylamine Solvents: Dimethylformamide ;  72 h, rt
2.1 Reagents: Sodium hydroxide Solvents: Water ;  2 h, rt
2.2 Reagents: Hydrochloric acid Solvents: Water ;  pH 3.0
Reference
Synthesis and physicochemical characterization of the impurities of pemetrexed disodium, an anticancer drug
Michalak, Olga; et al, Molecules, 2015, 20(6), 10004-10031

Production Method 4

Reaction Conditions
1.1 2 h
1.2 Reagents: Water ;  15 min
1.3 Solvents: Ethanol ;  2 h, reflux
2.1 Reagents: Triethylamine Solvents: Dimethylformamide ;  72 h, rt
3.1 Reagents: Sodium hydroxide Solvents: Water ;  2 h, rt
3.2 Reagents: Hydrochloric acid Solvents: Water ;  pH 3.0
Reference
Synthesis and physicochemical characterization of the impurities of pemetrexed disodium, an anticancer drug
Michalak, Olga; et al, Molecules, 2015, 20(6), 10004-10031

Production Method 5

Reaction Conditions
1.1 Reagents: 4-Methylmorpholine Solvents: Dimethylformamide ,  Dichloromethane ;  2 h, 38 - 40 °C
2.1 2 h
2.2 Reagents: Water ;  15 min
2.3 Solvents: Ethanol ;  2 h, reflux
3.1 Reagents: Triethylamine Solvents: Dimethylformamide ;  72 h, rt
4.1 Reagents: Sodium hydroxide Solvents: Water ;  2 h, rt
4.2 Reagents: Hydrochloric acid Solvents: Water ;  pH 3.0
Reference
Synthesis and physicochemical characterization of the impurities of pemetrexed disodium, an anticancer drug
Michalak, Olga; et al, Molecules, 2015, 20(6), 10004-10031

N-Methyl Pemetrexed Raw materials

N-Methyl Pemetrexed Preparation Products

N-Methyl Pemetrexed Related Literature

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