Geometry & MOs

Info

ID:	79851
PubChem CID:	49830839
Reduced:	ClN5O5H14C16 (1)
Stoich.:	AB5C5D14E16 (1)
Weight, g/mol:	428.243693
ΔH_f, kcal/mol:	-98.6
Dipole, Da:	2.15
IP(EA), eV:	-9.66(-1.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(1H-indazol-5-yl)-5-methylpyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

C1C(C(COC2=NC(=CN=C2C#N)NC(=O)NC3=C(O1)C=CC(=C3)Cl)O)O

DOS

IR

Vibrations