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Summary Geometry Related PDB entries

FLJ

Summary

Name:	(3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
Formula:	C21 H20 F N7 O2
Formal charge:	0
Formula weight:	421.428 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
OpenEye OEToolkits	2.0.6	[3-fluoranyl-4-[[6-methyl-3-(1~{H}-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-morpholin-4-yl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n5c(Nc1c(cc(cc1)C(N2CCOCC2)=O)F)c4ncc(c3cnnc3)n4cc5C
InChI	InChI	1.03	InChI=1S/C21H20FN7O2/c1-13-12-29-18(15-9-24-25-10-15)11-23-20(29)19(26-13)27-17-3-2-14(8-16(17)22)21(30)28-4-6-31-7-5-28/h2-3,8-12H,4-7H2,1H3,(H,24,25)(H,26,27)
InChIKey	InChI	1.03	FVUJKLFPRPTFJK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cn2c(cnc2c(Nc3ccc(cc3F)C(=O)N4CCOCC4)n1)c5c[nH]nc5
SMILES	CACTVS	3.385	Cc1cn2c(cnc2c(Nc3ccc(cc3F)C(=O)N4CCOCC4)n1)c5c[nH]nc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cn2c(cnc2c(n1)Nc3ccc(cc3F)C(=O)N4CCOCC4)c5c[nH]nc5
SMILES	OpenEye OEToolkits	2.0.6	Cc1cn2c(cnc2c(n1)Nc3ccc(cc3F)C(=O)N4CCOCC4)c5c[nH]nc5

246905

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