Geometry & MOs

Info

ID:	299713
PubChem CID:	117688790
Reduced:	OF4N7C22H27 (1)
Stoich.:	AB4C7D22E27 (1)
Weight, g/mol:	401.233937
ΔH_f, kcal/mol:	-176.28
Dipole, Da:	5.17
IP(EA), eV:	-8.92(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-[[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoropyrimidin-4-yl]-[(2S)-butan-2-yl]amino]propan-2-ol

Drug info:

PubChemData

Smile

C1CCN(CC1)C2CN(C2)C3=NC(=NC(=C3)C4=CC(=C(N=C4)N)OC(F)F)N5CCC(C5)(F)F

DOS

IR

Vibrations