Geometry & MOs

Info

ID:

186171

PubChem CID:

77398408

Reduced:

NOH43C57 (1)

Stoich.:

ABC43D57 (1)

Weight, g/mol:

597.32882

ΔHf, kcal/mol:

229.87

Dipole, Da:

1.58

IP(EA), eV:

 -8.15(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-amino-2-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-(5-prop-1-en-2-yl-1H-pyrazol-3-yl)benzamide

Drug info:

PubChemData

Smile

CC1(C=C(C=CC(=C)C2=C1C=C(C=C2)C3=CC=CC=C3)N(C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CC=CC=C6)C7=CC=C(C=C7)C8=CC9=C(C=C8)OC1=CC=CC=C19)C

DOS

IR

Vibrations