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Summary Geometry Related PDB entries

6DR

Summary

Name:	6-ethyl-5-{3-[2-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:	C21 H21 N5 O
Formal charge:	0
Formula weight:	359.424 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-ethyl-5-{3-[2-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits	1.7.2	6-ethyl-5-[3-(2-methoxy-5-pyridin-4-yl-phenyl)prop-1-ynyl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c(c(C#CCc2cc(c1ccncc1)ccc2OC)c(nc3N)N)CC
InChI	InChI	1.03	InChI=1S/C21H21N5O/c1-3-18-17(20(22)26-21(23)25-18)6-4-5-16-13-15(7-8-19(16)27-2)14-9-11-24-12-10-14/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)
InChIKey	InChI	1.03	CZCHMGRCEXJPTP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccncc3
SMILES	CACTVS	3.370	CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccncc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccncc3
SMILES	OpenEye OEToolkits	1.7.2	CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccncc3

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