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Summary Geometry Related PDB entries

918

Summary

Name:	5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
Formula:	C18 H21 F3 N6 O
Formal charge:	0
Formula weight:	394.394 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H21F3N6O/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-3-1-2-4-26)25-17(24-14)27-5-7-28-8-6-27/h9-11H,1-8H2,(H2,22,23)
InChIKey	InChI	1.03	LAOJHMTYUJTJTR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCCC4)C(F)(F)F
SMILES	CACTVS	3.385	Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCCC4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCCC4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCCC4)C(F)(F)F

222415

數據於2024-07-10公開中

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