2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate


Chemical Name: 2-fluoroethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
CAS Number:
Product Number: AGN-PC-0BFATB
Synonyms:
MDL No:
Molecular Formula: C20H18F2N8O2
Molecular Weight: 440.4061264

Identification/Properties


Computed Properties
Molecular Weight:
527.182g/mol
XLogP3:
7.6
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
8
Rotatable Bond Count:
0
Exact Mass:
529.616g/mol
Monoisotopic Mass:
531.617g/mol
Topological Polar Surface Area:
173A^2
Heavy Atom Count:
13
Formal Charge:
0
Complexity:
36.8
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
5
Compound Is Canonicalized:
Yes

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Chemical Structure



The chemical structure of methyl isoquinoline-5-carboxylate (C11H9NO2) is as follows: ``` O || H3C-C-C-N | | H-C-C-C | | | H-C-C-C | | | C-C-H | | H H ``` This structure represents an isoquinoline ring with a carboxylate group attached at the 5-position and an ester linkage to a methyl group.