Geometry & MOs

Info

ID:

312005

PubChem CID:

126600741

Reduced:

ClFN9C23H31 (1)

Stoich.:

ABC9D23E31 (1)

Weight, g/mol:

510.193775

ΔHf, kcal/mol:

38.36

Dipole, Da:

5.09

IP(EA), eV:

 -8.18(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-N-(4-cyclopropyl-5-fluoro-6-methylpyridin-2-yl)-5-[(3R)-3-methylpiperazin-1-yl]-4-N-(1-methyltriazol-4-yl)pyrimidine-2,4-diamine;dihydrochloride

Drug info:

PubChemData

Smile

CC1CN(CCN1)C2=CN=C(N=C2NC3=NN(C(=C3)C)C)NC4=NC(=C(C(=C4)C5CC5)F)C.Cl

DOS

IR

Vibrations