Geometry & MOs

Info

ID:	442737
PubChem CID:	135256014
Reduced:	O3N8H30C35 (1)
Stoich.:	A3B8C30D35 (1)
Weight, g/mol:	427.192072
ΔH_f, kcal/mol:	121.8
Dipole, Da:	6.34
IP(EA), eV:	-9.18(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[(6-tert-butylpyridin-2-yl)methyl]pyrazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile

Drug info:

PubChemData

Smile

COC(C1=CC=CC=C1)C2=CC=CC(=N2)CN=C/C(=N\N)/C3=NC(=NC(=C3)C4=CC=CC(=C4)C#N)NC(=O)COC5=CC=CC=C5

DOS

IR

Vibrations