Geometry & MOs

Info

ID:

80050

PubChem CID:

49832468

Reduced:

BrSO2N8C27H33 (1)

Stoich.:

ABC2D8E27F33 (1)

Weight, g/mol:

697.21582

ΔHf, kcal/mol:

35.23

Dipole, Da:

9.18

IP(EA), eV:

 -7.97(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-bromo-4-N-(6-ethylsulfonyl-1-methylindazol-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=C(C=C2C=NN(C2=C1)C)NC3=NC(=NC=C3Br)NC4=CC=C(C=C4)N5CCC(CC5)N(C)C

DOS

IR

Vibrations