Geometry & MOs

Info

ID:	321863
PubChem CID:	126667092
Reduced:	F2O3N7H25C26 (1)
Stoich.:	A2B3C7D25E26 (1)
Weight, g/mol:	444.238608
ΔH_f, kcal/mol:	-50.53
Dipole, Da:	5.17
IP(EA), eV:	-8.69(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methoxy-6-(4-methylpiperazin-1-yl)-3-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=CC(=C(C=C2NC(=O)C=C)NC3=NC=CC(=N3)C4=NOC5=CC=CC=C54)OC(F)F

DOS

IR

Vibrations