Geometry & MOs

Info

ID:	325550
PubChem CID:	126683913
Reduced:	FO2N8C26H29 (1)
Stoich.:	AB2C8D26E29 (1)
Weight, g/mol:	516.317252
ΔH_f, kcal/mol:	22.14
Dipole, Da:	5.47
IP(EA), eV:	-9.33(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-6-[1-[6-[[[(2R)-1-(dimethylamino)propan-2-yl]amino]-hydroxymethyl]-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]pyridine-2-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

CC1(CCC1)NC(=O)C2=CC(=NC(=N2)OC[C@H]3C[C@H]3C#N)N4CC[C@H]([C@H](C4)F)C5=C6C=CC=NC6=NN5

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

CC1(CCC1)NC(=O)C2=CC(=NC(=N2)OC[C@H]3C[C@H]3C#N)N4CC[C@H]([C@H](C4)F)C5=C6C=CC=NC6=NN5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):