9HL

N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethanamine

Created:	2014-10-21
Last modified:	2020-06-05

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2 entries where 9HL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	2
Bond Count	48
Aromatic Bond Count	17

2D diagram of 9HL

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Chemical Component Summary
Name	N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethanamine
Synonyms	2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)-N-(2-(3-FLUOROPHENYL)CYCLOPROPYLMETHYL)ETHAN-1-AMINE
Systematic Name (OpenEye OEToolkits)	N-[[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl]-2-(2-imidazol-1-ylpyrimidin-4-yl)ethanamine
Formula	C₁₉ H₂₀ F N₅
Molecular Weight	337.394
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)C2CC2CNCCc3nc(ncc3)n4ccnc4
SMILES	CACTVS	3.385	Fc1cccc(c1)[CH]2C[CH]2CNCCc3ccnc(n3)n4ccnc4
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)F)C2CC2CNCCc3ccnc(n3)n4ccnc4
Canonical SMILES	CACTVS	3.385	Fc1cccc(c1)[C@@H]2C[C@H]2CNCCc3ccnc(n3)n4ccnc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)F)[C@@H]2C[C@H]2CNCCc3ccnc(n3)n4ccnc4
InChI	InChI	1.03	InChI=1S/C19H20FN5/c20-16-3-1-2-14(10-16)18-11-15(18)12-21-6-4-17-5-7-23-19(24-17)25-9-8-22-13-25/h1-3,5,7-10,13,15,18,21H,4,6,11-12H2/t15-,18-/m0/s1
InChIKey	InChI	1.03	GLFSJKKKONEYJI-YJBOKZPZSA-N

Related Resource References

Resource Name	Reference
PubChem	119057261

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