Geometry & MOs

Info

ID:	436293
PubChem CID:	135198232
Reduced:	ON6C18H22 (1)
Stoich.:	AB6C18D22 (1)
Weight, g/mol:	580.259817
ΔH_f, kcal/mol:	33.32
Dipole, Da:	5.83
IP(EA), eV:	-8.35(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

Drug info:

PubChemData

Smile

C1COCCN1CCN2C=C(C3=C(N=CN=C32)N)C4=CC=C(C=C4)N

DOS

IR

Vibrations