Geometry & MOs

Info

ID:	448456
PubChem CID:	135291066
Reduced:	O2N6C25H26 (1)
Stoich.:	A2B6C25D26 (1)
Weight, g/mol:	573.249981
ΔH_f, kcal/mol:	41.39
Dipole, Da:	5.97
IP(EA), eV:	-8.35(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3R,4S)-4-fluoro-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

Drug info:

PubChemData

Smile

C1CNC[C@@H]1OC2=C(C=C(C=C2)C3=NC=CC(=N3)NC4=CC(=CC=C4)N5CCOCC5)C#N

DOS

IR

Vibrations