Geometry & MOs

Info

ID:	181559
PubChem CID:	76760615
Reduced:	O3N7C30H41 (1)
Stoich.:	A3B7C30D41 (1)
Weight, g/mol:	514.305624
ΔH_f, kcal/mol:	-103.74
Dipole, Da:	5.1
IP(EA), eV:	-9.11(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl N-[5-[[[5-cyano-2-(cyclohexylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=CC=N1)CNC2=NC=C(C(=N2)NCC34CC5CC(C3)C(C(C5)C4)NC(=O)OC(C)(C)C)C#N

DOS

IR

Vibrations