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Summary Geometry Related PDB entries

XIR

Summary

Name:	(4P)-4-{(3M)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridin-2-amine
Formula:	C23 H24 F N7
Formal charge:	0
Formula weight:	417.482 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4P)-4-{(3M)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridin-2-amine
OpenEye OEToolkits	2.0.7	4-[3-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCN(CC1)c1ccc(cc1F)n1c2nc(ccc2nc1C)c1ccnc(N)c1
InChI	InChI	1.06	InChI=1S/C23H24FN7/c1-15-27-20-5-4-19(16-7-8-26-22(25)13-16)28-23(20)31(15)17-3-6-21(18(24)14-17)30-11-9-29(2)10-12-30/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26)
InChIKey	InChI	1.06	HGZWGWAZKLVNRM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2F)n3c(C)nc4ccc(nc34)c5ccnc(N)c5
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(cc2F)n3c(C)nc4ccc(nc34)c5ccnc(N)c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nc2ccc(nc2n1c3ccc(c(c3)F)N4CCN(CC4)C)c5ccnc(c5)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1nc2ccc(nc2n1c3ccc(c(c3)F)N4CCN(CC4)C)c5ccnc(c5)N

247536

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