Geometry & MOs

Info

ID:	181555
PubChem CID:	76760611
Reduced:	OSN7C31H43 (1)
Stoich.:	ABC7D31E43 (1)
Weight, g/mol:	528.321275
ΔH_f, kcal/mol:	0.45
Dipole, Da:	5.14
IP(EA), eV:	-8.8(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(CCC(CC1)CNC2C3CC4CC2CC(C4)(C3)CNC5=NC(=NC=C5C#N)NCC6=C(N=CC=C6)SC)O

DOS

IR

Vibrations