Geometry & MOs

Info

ID:	299691
PubChem CID:	117688634
Reduced:	F2O2N5C18H21 (1)
Stoich.:	A2B2C5D18E21 (1)
Weight, g/mol:	431.206973
ΔH_f, kcal/mol:	-119.36
Dipole, Da:	2.93
IP(EA), eV:	-9.15(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-[(3R)-3-phenoxypyrrolidin-1-yl]pyrimidin-4-yl]pyrimidin-2-amine

Drug info:

PubChemData

Smile

CC(C)C1=NC(=CC(=N1)N2C[C@@H]3C[C@H]2CO3)C4=CC(=C(N=C4)N)OC(F)F

DOS

IR

Vibrations