9P4

7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine

Created:	2017-05-24
Last modified:	2017-08-16

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2 entries where 9P4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	17

2D diagram of 9P4

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Chemical Component Summary
Name	7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
Systematic Name (OpenEye OEToolkits)	7-[[3-(5-fluoranylpyridin-3-yl)propylamino]methyl]quinolin-2-amine
Formula	C₁₈ H₁₉ F N₄
Molecular Weight	310.369
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cncc(c1)CCCNCc2cc3nc(ccc3cc2)N
SMILES	CACTVS	3.385	Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc2c1ccc(n2)N)CNCCCc3cc(cnc3)F
Canonical SMILES	CACTVS	3.385	Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc2c1ccc(n2)N)CNCCCc3cc(cnc3)F
InChI	InChI	1.03	InChI=1S/C18H19FN4/c19-16-8-13(11-22-12-16)2-1-7-21-10-14-3-4-15-5-6-18(20)23-17(15)9-14/h3-6,8-9,11-12,21H,1-2,7,10H2,(H2,20,23)
InChIKey	InChI	1.03	GIUCGMWNASMMOJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4070784
PubChem	121262526
ChEMBL	CHEMBL4070784

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.