Geometry & MOs

Info

ID:	439532
PubChem CID:	135229308
Reduced:	FO2N10C22H29 (1)
Stoich.:	AB2C10D22E29 (1)
Weight, g/mol:	386.197886
ΔH_f, kcal/mol:	13.07
Dipole, Da:	3.33
IP(EA), eV:	-8.33(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-but-1-en-2-yl-2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine

Drug info:

PubChemData

Smile

CC1=CN=C2N1N=C(N=C2NC3=CN(N=C3OC)[C@@H]4CCN(C4)C)N5C[C@H]([C@@H](C5)F)NC(=O)C=C

DOS

IR

Vibrations