Geometry & MOs

Info

ID:	309848
PubChem CID:	126562196
Reduced:	BrON5C12H14 (1)
Stoich.:	ABC5D12E14 (1)
Weight, g/mol:	404.159472
ΔH_f, kcal/mol:	67.47
Dipole, Da:	3.56
IP(EA), eV:	-9.1(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[(1S,2R,3S)-2-amino-3-methylcyclopropyl]methyl]-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

C1CN(CCC1=NOCCC#N)C2=NC=C(C=N2)Br

DOS

IR

Vibrations