946411-72-9 Usage
Molecular structure
1H-Pyrrole-3-carbonitrile, 5-[2-[(6-chloro-4-quinolinyl)methyl]-7-(cyclopropylmethyl)-4,5,6,7-tetrahydro-5-methyl-4,6-dioxo-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-methylis a complex molecule with multiple functional groups and ring systems.
Pyrrole ring
The compound contains a pyrrole ring, which is a five-membered aromatic ring with one nitrogen atom and four carbon atoms.
Carbonitrile group
A carbonitrile group (CN) is present at the 3-position of the pyrrole ring, which is a cyano group (C≡N) attached to a carbon atom.
Pyrazolo[3,4-d]pyrimidin-3-yl group
The compound has a pyrazolo[3,4-d]pyrimidin-3-yl group attached to the 5-position of the pyrrole ring, which is a fused ring system consisting of a pyrazole and a pyrimidine.
Methyl group
A methyl group (CH3) is present at the 1-position of the molecule, which is a single carbon atom bonded to three hydrogen atoms.
Cyclopropylmethyl group
The compound contains a cyclopropylmethyl group at the 7-position, which is a cyclopropane ring (C3H6) attached to a methyl group.
Quinolinylmethyl group
The molecule features a quinolinylmethyl group (a methyl group attached to a quinoline ring) carrying a chlorine substituent.
Chlorine substituent
The quinolinylmethyl group has a chlorine atom (Cl) attached to it, which can influence the compound's properties and reactivity.
Tetrahydro form
The compound exists in a tetrahydro form, which means it contains four hydrogen atoms attached to the ring system.
4,6-dioxo moiety
The molecule has a 4,6-dioxo moiety (two oxygen atoms double-bonded to adjacent carbon atoms) present in the pyrazolo[3,4-d]pyrimidine ring, which can affect the compound's polarity and solubility.
Pharmaceutical properties
Due to the presence of various functional groups and ring systems, the compound likely possesses pharmaceutical properties and could be used in the development of drugs.
Check Digit Verification of cas no
The CAS Registry Mumber 946411-72-9 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 9,4,6,4,1 and 1 respectively; the second part has 2 digits, 7 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 946411-72:
(8*9)+(7*4)+(6*6)+(5*4)+(4*1)+(3*1)+(2*7)+(1*2)=179
179 % 10 = 9
So 946411-72-9 is a valid CAS Registry Number.
946411-72-9Relevant academic research and scientific papers
Basarab, Gregory S.,Hill, Pamela,Eyermann, Charles J.,Gowravaram, Madhu,Kaeck, Helena,Osimoni, Ekundayo
, p. 5600 - 5607 (2012)
Structure-activity relationships are presented around a series of pyrazolopyrimidinediones that inhibit the growth of Helicobacter pylori by targeting glutamate racemase, an enzyme that provides d-glutamate for the construction of N-acetylglucosamine-N-acetylmuramic acid peptidoglycan subunits assimilated into the bacterial cell wall. Substituents on the inhibitor scaffold were varied to optimize target potency, antibacterial activity and in vivo pharmacokinetic stability. By incorporating an imidazole ring at the 7-position of scaffold, high target potency was achieved due to a hydrogen bonding network that occurs between the 3-position nitrogen atom, a bridging water molecule and the side chains Ser152 and Trp244 of the enzyme. The lipophilicity of the scaffold series proved important for expression of antibacterial activity. Clearances in vitro and in vivo were monitored to identify compounds with improved plasma stability. The basicity of the imidazole may contribute to increased aqueous solubility at lower pH allowing for improved oral bioavailability.
