Geometry & MOs

Info

ID:	325106
PubChem CID:	126680774
Reduced:	FO2N4C12H16 (2)
Stoich.:	AB2C4D12E16 (2)
Weight, g/mol:	600.278422
ΔH_f, kcal/mol:	-174.97
Dipole, Da:	3.68
IP(EA), eV:	-9.02(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-[5-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-[(1-ethynylcyclopropyl)methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@H](COC)OC1=NC(=NC(=N1)N2CCC(CC2)C3=C4C(=CC=NC4=NN3)OC)C(=O)N[C@@H](C)C(C)(F)F

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@H](COC)OC1=NC(=NC(=N1)N2CCC(CC2)C3=C4C(=CC=NC4=NN3)OC)C(=O)N[C@@H](C)C(C)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):