Geometry & MOs

Info

ID:	442795
PubChem CID:	135256273
Reduced:	O3N9H27C28 (1)
Stoich.:	A3B9C27D28 (1)
Weight, g/mol:	493.233857
ΔH_f, kcal/mol:	54.13
Dipole, Da:	4.35
IP(EA), eV:	-9.27(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(oxolan-3-ylamino)-6-[1-[(6-pyrrolidin-1-ylpyridin-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

C1C[C@@H](N(C1)C2=CC=CC(=N2)CN3C=C(N=N3)C4=NC(=NC(=C4)C5=CC=CC(=C5)C#N)N[C@@H]6CCOC6)C(=O)O

DOS

IR

Vibrations