Geometry & MOs

Info

ID:	214590
PubChem CID:	85083243
Reduced:	N3O3C14H19 (2)
Stoich.:	A3B3C14D19 (2)
Weight, g/mol:	558.288929
ΔH_f, kcal/mol:	-255.63
Dipole, Da:	5.9
IP(EA), eV:	-9.21(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-cyclopropylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)NC(=O)CCNC(=O)C(CC2=CC=C(C=C2)O)N

DOS

IR

Vibrations