Geometry & MOs

Info

ID:	309853
PubChem CID:	126562352
Reduced:	N3O3C9H13 (2)
Stoich.:	A3B3C9D13 (2)
Weight, g/mol:	447.097728
ΔH_f, kcal/mol:	-226.89
Dipole, Da:	2.95
IP(EA), eV:	-9.06(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[4-(3-amino-4-methylpyrrolidin-1-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=NC(=C2C(=CN(C2=N1)C3C(C(C(O3)COC(=O)[C@H](C(C)C)N)O)O)C(=O)N)N

DOS

IR

Vibrations