Geometry & MOs

Info

ID:	228869
PubChem CID:	87566015
Reduced:	N2O4C21H26 (1)
Stoich.:	A2B4C21D26 (1)
Weight, g/mol:	609.228692
ΔH_f, kcal/mol:	-88.7
Dipole, Da:	3.73
IP(EA), eV:	-8.95(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2,4-diamino-7-[2-(4-benzylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CCC(C(=O)NC(C)(C(C)OC)OC)OC1=CC2=CC(=CN=C2C=C1)C#C

DOS

IR

Vibrations