WEHI-345

Iupac Name：N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]pyridine-4-carboxamide

Molecular Weight：401.46432

Modify Date.: 2022-11-10 20:13

1. Names and Identifiers

1.1 Name: WEHI-345
1.2 Synonyms: 4-Pyridinecarboxamide, N-[2-[4-amino-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]- CS-2140 N-[2-[4-Amino-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-pyridinecarboxamide WEHI 345 WEHI345 WHI-345

1.6 Inchi: InChI=1S/C22H23N7O/c1-14-4-6-15(7-5-14)18-17-19(23)26-13-27-20(17)29(28-18)22(2,3)12-25-21(30)16-8-10-24-11-9-16/h4-11,13H,12H2,1-3H3,(H,25,30)(H2,23,26,27)

1.8 Canonical Smiles: CC1=CC=C(C=C1)C2=NN(C3=NC=NC(=C23)N)C(C)(C)CNC(=O)C4=CC=NC=C4

1.9 Isomers Smiles: CC1=CC=C(C=C1)C2=NN(C3=NC=NC(=C23)N)C(C)(C)CNC(=O)C4=CC=NC=C4

2. Properties

3. Computational chemical data

Molecular Weight: 401.46432g/mol
Molecular Formula: C₂₂H₂₃N₇O
Compound Is Canonicalized: True
XLogP3-AA: 2.3
Exact Mass: 401.19640838
Monoisotopic Mass: 401.19640838
Complexity: 586
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 112
Heavy Atom Count: 30
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/gAAHgAYAAAADIjBnwQ/sN7IEACqAzd3dACShCs1AqAd2KE4ZNiIaPLA3dGUpQhojgLIyacUgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==