(1S,2S,3R,4R)-3-[(5-Chloro-2-{[(7S)-1-methoxy-7-(4-morpholinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino}-4-pyrimidinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide | CAS No. 1022958-60-6

(1S,2S,3R,4R)-3-[(5-Chloro-2-{[(7S)-1-methoxy-7-(4-morpholinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino}-4-pyrimidinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

Basic Information

CAS Number

1022958-60-6

Molecular Formula

C28H35ClN6O3

Molecular Weight

539.08 g/mol

AD

Basic Physical Properties

Solubility

Insuluble (7.0E-4 g/L) (25 ºC),

COc1c(ccc2c1CCC(CC2)N1CCOCC1)Nc1ncc(c(n1)NC1C2C=CC(C1C(=O)N)C2)Cl

InChI

InChI=1S/C28H35ClN6O3/c1-37-25-20-8-7-19(35-10-12-38-13-11-35)6-4-16(20)5-9-22(25)32-28-31-15-21(29)27(34-28)33-24-18-3-2-17(14-18)23(24)26(30)36/h2-3,5,9,15,17-19,23-24H,4,6-8,10-14H2,1H3,(H2,30,36)(H2,31,32,33,34)/t17-,18+,19+,23+,24-/m1/s1

InChIKey

LAJAFFLJAJMYLK-CVOKMOJFSA-N

LogP

3.5497000000000014

Topological Polar Surface Area

114.63000000000001 Ų

Hydrogen Bond Donor/Acceptor

4 / 9

Complexity

858

Synonyms & References

English

  • CEP-28122
  • (1S,2S,3R,4R)-3-[[5-Chloro-2-[[(7S)-6,7,8,9-tetrahydro-1-methoxy-7-(4-morpholinyl)-5H-benzocyclohepten-2-yl]amino]-4-pyrimidinyl]amino]-bicyclo[2.2.1]hept-5-ene-2-carboxamide
  • (1S,2S,3R,4R)-3-[5-chloro-2-((S)-1-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[a]cyclohepten-2-ylamino)pyrimidin-4-ylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid amide
  • 3-[[5-Chloro-2-[(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimid

MDL Number

MFCD30528922

FAQ

What are the physical and chemical properties of (1S,2S,3R,4R)-3-[(5-Chloro-2-{[(7S)-1-methoxy-7-(4-morpholinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino}-4-pyrimidinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CAS: 1022958-60-6)?

This compound is a crystalline solid with a molecular weight of approximately 612.83 g/mol. It has a high solubility in polar solvents like dimethylformamide (DMF) and methanol. Chemically, it is reactive, particularly with nucleophiles and bases. It is stable under normal storage conditions but should be handled under an inert atmosphere to prevent decomposition.

How is (1S,2S,3R,4R)-3-[(5-Chloro-2-{[(7S)-1-methoxy-7-(4-morpholinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino}-4-pyrimidinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CAS: 1022958-60-6) typically synthesized?

This compound is synthesized via a multi-step process involving coupling reactions and ring-forming steps. Commonly, a pyrimidine derivative is coupled with a bicyclic amine under basic conditions, followed by ring closure to form the desired bicyclic ring system. The reaction is catalyzed by palladium and proceeds with high selectivity and yield.

What industries use (1S,2S,3R,4R)-3-[(5-Chloro-2-{[(7S)-1-methoxy-7-(4-morpholinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino}-4-pyrimidinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CAS: 1022958-60-6)?

This compound is primarily used in the pharmaceutical industry for its potential as an active pharmaceutical ingredient (API) in targeted drug delivery systems. It may also find application in the development of novel materials for sensors and semiconductors due to its unique chemical structure.

What precautions should be taken when handling (1S,2S,3R,4R)-3-[(5-Chloro-2-{[(7S)-1-methoxy-7-(4-morpholinyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]amino}-4-pyrimidinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CAS: 1022958-60-6)?

When handling this compound, ensure the use of personal protective equipment (PPE) including gloves, goggles, and a lab coat. Work must be conducted in a well-ventilated area or under a fume hood. Spills should be cleaned up immediately using appropriate absorbent materials. Refer to the Material Safety Data Sheet (MSDS) for detailed safety information and emergency response procedures.

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