Geometry & MOs

Info

ID:	80465
PubChem CID:	49834586
Reduced:	FN2O3H17C18 (1)
Stoich.:	AB2C3D17E18 (1)
Weight, g/mol:	506.230935
ΔH_f, kcal/mol:	-107.75
Dipole, Da:	5.85
IP(EA), eV:	-8.59(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=C(C3=C(C=C(C=C3)F)C(=O)N2)OCCN

DOS

IR

Vibrations