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Summary Geometry Related PDB entries

1TR

Summary

Name:	4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
Formula:	C20 H19 F N6
Formal charge:	0
Formula weight:	362.403 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
OpenEye OEToolkits	1.9.2	4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc4ccc(c1nc3cc(ccn3c1c2nc(ncc2)N)CN(C)C)cc4
InChI	InChI	1.03	InChI=1S/C20H19FN6/c1-26(2)12-13-8-10-27-17(11-13)25-18(14-3-5-15(21)6-4-14)19(27)16-7-9-23-20(22)24-16/h3-11H,12H2,1-2H3,(H2,22,23,24)
InChIKey	InChI	1.03	HEPQZLAAWOEYMZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)Cc1ccn2c(c1)nc(c3ccc(F)cc3)c2c4ccnc(N)n4
SMILES	CACTVS	3.385	CN(C)Cc1ccn2c(c1)nc(c3ccc(F)cc3)c2c4ccnc(N)n4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN(C)Cc1ccn2c(c1)nc(c2c3ccnc(n3)N)c4ccc(cc4)F
SMILES	OpenEye OEToolkits	1.9.2	CN(C)Cc1ccn2c(c1)nc(c2c3ccnc(n3)N)c4ccc(cc4)F

222624

数据于2024-07-17公开中

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