Geometry & MOs

Info

ID:

311972

PubChem CID:

126600101

Reduced:

O3N8C28H29 (2)

Stoich.:

A3B8C28D29 (2)

Weight, g/mol:

449.1531

ΔHf, kcal/mol:

46.72

Dipole, Da:

9.81

IP(EA), eV:

 -8.29(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC(C1)NC2=NC(=C(C=C2)NC3=NC=C4C=CC=C(C4=N3)C5=NC=CC(=C5)NC(=O)C=C)OC.CN1CC(C1)NC2=NC(=C(C=C2)NC3=NC=C4C=CC=C(C4=N3)C5=NC=CC(=C5)NC(=O)C=C)OC

DOS

IR

Vibrations