JI5

N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine

Created:	2009-09-23
Last modified:	2020-06-05

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5 entries where JI5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	2
Bond Count	59
Aromatic Bond Count	12

2D diagram of JI5

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Chemical Component Summary
Name	N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
Synonyms	N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
Systematic Name (OpenEye OEToolkits)	N-[(3R,4R)-4-[(6-azanyl-4-methyl-pyridin-2-yl)methyl]pyrrolidin-3-yl]-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
Formula	C₂₁ H₃₀ F N₅
Molecular Weight	371.495
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
SMILES	CACTVS	3.352	Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCCc3cccc(F)c3)c1
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(nc(c1)N)CC2CNCC2NCCNCCc3cccc(c3)F
Canonical SMILES	CACTVS	3.352	Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc3cccc(F)c3)c1
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2NCCNCCc3cccc(c3)F
InChI	InChI	1.03	InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m1/s1
InChIKey	InChI	1.03	PUOKPLCASUFBAN-XLIONFOSSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL594682
PubChem	24764596
ChEMBL	CHEMBL594682

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