Geometry & MOs

Info

ID:	128285
PubChem CID:	51037661
Reduced:	FON6H19C21 (1)
Stoich.:	ABC6D19E21 (1)
Weight, g/mol:	406.130887
ΔH_f, kcal/mol:	83.46
Dipole, Da:	2.89
IP(EA), eV:	-9.0(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[4-(4-chloro-3-ethynylanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide

Drug info:

PubChemData

Smile

CN(C)C/C=C/C(=O)NC1=NC=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)C#C

DOS

IR

Vibrations