Geometry & MOs

Info

ID:

425820

PubChem CID:

135128164

Reduced:

O6S6N21C67H87 (1)

Stoich.:

A6B6C21D67E87 (1)

Weight, g/mol:

407.152829

ΔHf, kcal/mol:

-95.05

Dipole, Da:

31.23

IP(EA), eV:

 -7.8(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[(1-pyridin-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

Drug info:

PubChemData

Smile

CC1(CCC(CC1)NC2=NC(=NC3=C2SC=C3)NC4=CC(=NS4)C(NC5CCN(CC5)C6=CC7=C(S6)C(=NC(=N7)NC8=CC(=NS8)C(=O)N[C@@H]9CCC(NC9)C1=CC2=C(S1)C(=NC(=N2)NC1=CC(=NS1)C(=O)NCC1CCNCC1)NC1CCC(CC1)(C)O)NC1CCC(CC1)(C)O)O)O

DOS

IR

Vibrations