Geometry & MOs

Info

ID:	442679
PubChem CID:	135255741
Reduced:	ClO2N6C24H27 (1)
Stoich.:	AB2C6D24E27 (1)
Weight, g/mol:	464.245523
ΔH_f, kcal/mol:	43.27
Dipole, Da:	7.45
IP(EA), eV:	-8.83(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-[(3S)-3-(prop-2-enylamino)piperidin-1-yl]cyclohexyl]pyrimidin-2-amine

Drug info:

PubChemData

Smile

C=CC(=O)N1CCN(CC1)[C@H]2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=NOC5=CC=CC=C54)Cl

DOS

IR

Vibrations