Geometry & MOs

Info

ID:	143352
PubChem CID:	53196471
Reduced:	ON6C21H26 (1)
Stoich.:	AB6C21D26 (1)
Weight, g/mol:	421.233857
ΔH_f, kcal/mol:	37.32
Dipole, Da:	7.22
IP(EA), eV:	-8.72(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methylpiperazin-1-yl)-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1NC(=O)CN2C3=C(C=N2)C(=NC=N3)N4CCCCCC4

DOS

IR

Vibrations