(4-{[4-(1-Benzothiophen-2-yl)-2-pyrimidinyl]amino}phenyl)[4-(1-pyrrolidinyl)-1-piperidinyl]methanone | CAS No. 873225-46-8

(4-{[4-(1-Benzothiophen-2-yl)-2-pyrimidinyl]amino}phenyl)[4-(1-pyrrolidinyl)-1-piperidinyl]methanone

Basic Information

CAS Number

873225-46-8

Molecular Formula

C28H29N5OS

Molecular Weight

483.64 g/mol

AD

Basic Physical Properties

O=C(N1CCC(CC1)N2CCCC2)c3ccc(Nc4nccc(n4)c5cc6ccccc6s5)cc3

InChI

InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)

InChIKey

BWZJBXAPRCVCKQ-UHFFFAOYSA-N

LogP

5.802300000000005

Topological Polar Surface Area

61.36000000000001 Ų

Hydrogen Bond Donor/Acceptor

1 / 6

Synonyms & References

English

  • [4-[(4-Benzo[b]thien-2-yl-2-pyrimidinyl)amino]phenyl][4-(1-pyrrolidinyl)-1-piperidinyl]-methanone
  • IKK-16
  • IKK-16 (IKK Inhibitor VII)
  • [4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
  • 4-[(4-BENZO[B]THIEN-2-YL-2-PYRIMIDINYL)AMINO]PHENYL][4-(1-PYRROLIDINYL)-1-PIPERIDINYL]-METHANONE
  • IKK 16
  • [4-[(4-Benzo[b]thien-2-yl-2-pyrimidinyl)amino]phenyl][4-(1-pyrrolidinyl)-1-piperidinyl]methanone (ACI)
  • Piperidine, 1-[4-[(4-benzo[b]thien-2-yl-2-pyrimidinyl)amino]benzoyl]-4-(1-pyrrolidinyl)- (9CI)
  • [4-[[4-(1-Benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
  • IKK Inhibitor VII
  • K 00596a

MDL Number

MFCD23704180

FAQ

What are the physical and chemical properties of (4-{[4-(1-Benzothiophen-2-yl)-2-pyrimidinyl]amino}phenyl)[4-(1-pyrrolidinyl)-1-piperidinyl]methanone (CAS: 873225-46-8)?

This compound is a crystalline solid with a molecular weight of approximately 617.77 g/mol. It has a low solubility in water but is more soluble in organic solvents like methanol and acetonitrile. It is known for its high reactivity towards nucleophiles and can undergo substitution reactions. The compound is stable under normal storage conditions but should be protected from moisture and strong oxidants.

How is (4-{[4-(1-Benzothiophen-2-yl)-2-pyrimidinyl]amino}phenyl)[4-(1-pyrrolidinyl)-1-piperidinyl]methanone (CAS: 873225-46-8) typically synthesized?

This compound is typically synthesized via a multistep process involving the condensation of 4-(1-benzothiophen-2-yl)-2-pyrimidinamine and 4-(1-pyrrolidinyl)-1-piperidinamine in the presence of a suitable solvent and a catalytic amount of a base. The reaction yields the desired product in a moderate to high yield, depending on the conditions.

What industries use (4-{[4-(1-Benzothiophen-2-yl)-2-pyrimidinyl]amino}phenyl)[4-(1-pyrrolidinyl)-1-piperidinyl]methanone (CAS: 873225-46-8)?

This compound is used in the pharmaceutical industry for its potential applications in drug development. It may also find applications in the polymer industry for the development of advanced materials and in the semiconductor industry for use in organic electronic devices. Further, it can be used in sensor technology due to its unique chemical properties.

What precautions should be taken when handling (4-{[4-(1-Benzothiophen-2-yl)-2-pyrimidinyl]amino}phenyl)[4-(1-pyrrolidinyl)-1-piperidinyl]methanone (CAS: 873225-46-8)?

When handling this compound, it is essential to wear appropriate personal protective equipment (PPE), including gloves, safety goggles, and a lab coat. The compound should be handled in a well-ventilated area or a fume hood to minimize exposure to airborne particles. In case of spills, neutralize the spill with an appropriate solvent and dispose of waste according to local regulations. Always consult a Safety Data Sheet (SDS) for detailed handling and safety information.

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