Geometry & MOs

Info

ID:	125411
PubChem CID:	50923239
Reduced:	BN3O5C14H14 (1)
Stoich.:	AB3C5D14E14 (1)
Weight, g/mol:	498.24131
ΔH_f, kcal/mol:	-213.78
Dipole, Da:	3.66
IP(EA), eV:	-9.48(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

B1(C2=CC(=CC(=C2C(O1)CC(=O)O)C)OC3=NC(=NC=C3)N)O

DOS

IR

Vibrations