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Summary Geometry Related PDB entries

K9A

Summary

Name:	5-{4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
Formula:	C19 H22 N8
Formal charge:	0
Formula weight:	362.432 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.6	5-[4-[3-(2-methylpyrimidin-5-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1ncc(c(n1)N)N2CCN(CC2)c3cc(ccc3)c4cnc(nc4)C
InChI	InChI	1.03	InChI=1S/C19H22N8/c1-13-22-10-15(11-23-13)14-3-2-4-16(9-14)26-5-7-27(8-6-26)17-12-24-19(21)25-18(17)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,24,25)
InChIKey	InChI	1.03	NLZHOJOCWCLWFT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N
SMILES	CACTVS	3.385	Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)N
SMILES	OpenEye OEToolkits	2.0.6	Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)N

226707

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