Geometry & MOs

Info

ID:

297108

PubChem CID:

117609154

Reduced:

ClN8O11C60H71 (1)

Stoich.:

AB8C11D60E71 (1)

Weight, g/mol:

560.231808

ΔHf, kcal/mol:

-397.92

Dipole, Da:

4.07

IP(EA), eV:

 -9.33(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(E)-2-(4-methoxyphenyl)sulfonylethenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-methylpyrazol-3-yl)pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)N(CCCNC(=O)OCC2=CC=C(C=C2)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN3C(=O)C=CC3=O)[C@@H](C4=C(C(=O)C5=C(O4)C=C(C=C5)Cl)CC6=CC=CC=C6)C(C)C

DOS

IR

Vibrations