Geometry & MOs

Info

ID:

226572

PubChem CID:

87544210

Reduced:

N3O5C29H38 (2)

Stoich.:

A3B5C29D38 (2)

Weight, g/mol:

448.179379

ΔHf, kcal/mol:

-334.9

Dipole, Da:

9.07

IP(EA), eV:

 -8.82(-0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-(6-aminopyrimidin-4-yl)pyrazol-3-yl]amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylbenzamide

Drug info:

PubChemData

Smile

COC(C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN[C@H]2CC3(CCC3)OC4=C2C=C(C=N4)C[C@@H]5CCCO5)O)OC)C(=O)N[C@@H](CC6=CC=CC=C6)[C@H](CN[C@H]7CC8(CCC8)OC9=C7C=C(C=N9)C[C@H]1CCCO1)O

DOS

IR

Vibrations