Geometry & MOs

Info

ID:	80643
PubChem CID:	49835714
Reduced:	ClFN9C25H27 (1)
Stoich.:	ABC9D25E27 (1)
Weight, g/mol:	437.24517
ΔH_f, kcal/mol:	79.27
Dipole, Da:	0.61
IP(EA), eV:	-8.6(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)F)NC2=NC(=NC(=N2)NC3=NNC(=C3)C4=CC=C(C=C4)Cl)N5CCN(CC5)C

DOS

IR

Vibrations