Geometry & MOs

Info

ID:	81430
PubChem CID:	49854716
Reduced:	OSN10C25H28 (1)
Stoich.:	ABC10D25E28 (1)
Weight, g/mol:	468.216827
ΔH_f, kcal/mol:	101.76
Dipole, Da:	8.32
IP(EA), eV:	-8.68(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-3-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]urea

Drug info:

PubChemData

Smile

CC1=CC(=NN1)NC2=NC(=NC(=N2)SC3=CC=CC(=C3)NC(=O)NC4=CC=CC=C4)N5CCN(CC5)C

DOS

IR

Vibrations