Geometry & MOs

Info

ID:	321209
PubChem CID:	126665295
Reduced:	O2N8C21H30 (1)
Stoich.:	A2B8C21D30 (1)
Weight, g/mol:	426.168335
ΔH_f, kcal/mol:	-11.01
Dipole, Da:	6.12
IP(EA), eV:	-8.15(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-[1-(6-methoxypyridin-3-yl)pyrazol-4-yl]pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CC(CN1C=C(C=N1)NC2=NC=CC(=N2)NC3CC4CN(CC4C3)C(=O)NC5CC5)O

DOS

IR

Vibrations