Geometry & MOs

Info

ID:	181558
PubChem CID:	76760614
Reduced:	ClON8C29H37 (1)
Stoich.:	ABC8D29E37 (1)
Weight, g/mol:	547.327088
ΔH_f, kcal/mol:	5.55
Dipole, Da:	3.53
IP(EA), eV:	-9.02(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[5-[[[5-cyano-2-[(2-propan-2-yloxypyridin-3-yl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

Drug info:

PubChemData

Smile

C1CN(CCC1NC2C3CC4CC2CC(C4)(C3)CNC5=NC(=NC=C5C#N)NCC6=CC=CC=C6Cl)C(=O)N

DOS

IR

Vibrations