Geometry & MOs

Info

ID:	444422
PubChem CID:	135262361
Reduced:	O3N9C28H33 (1)
Stoich.:	A3B9C28D33 (1)
Weight, g/mol:	469.239022
ΔH_f, kcal/mol:	-5.59
Dipole, Da:	2.14
IP(EA), eV:	-8.96(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(1-adamantylamino)methyl]-N-(3-fluoropyridin-4-yl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCN(CC1)CCNC(=O)C2=C(C=CN=C2)NC3=NC(=NN4C3=CC=C4)C5=CC=CC=N5

DOS

IR

Vibrations