Geometry & MOs

Info

ID:	447558
PubChem CID:	135283843
Reduced:	ON4H20C21 (1)
Stoich.:	AB4C20D21 (1)
Weight, g/mol:	395.138225
ΔH_f, kcal/mol:	81.49
Dipole, Da:	5.16
IP(EA), eV:	-8.88(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(1,3-benzodioxol-5-yl)-2-(2-cyclopropylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=NCC2=N1)C3=CC(=NC=C3)N)OC(C)C4=CC=CC=C4

DOS

IR

Vibrations