Geometry & MOs

Info

ID:	326286
PubChem CID:	126687279
Reduced:	ClFO3N6C21H24 (1)
Stoich.:	ABC3D6E21F24 (1)
Weight, g/mol:	400.213536
ΔH_f, kcal/mol:	-93.55
Dipole, Da:	4.59
IP(EA), eV:	-8.37(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-3-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide

Drug info:

PubChemData

Smile

C1CN(C[C@@H]1NC2=NC(=NC=C2F)C3=CNC4C3=CC(=CN4)Cl)C(=O)OCC5CCOC5

DOS

IR

Vibrations