A1EKR

4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide

Created:	2025-01-25
Last modified:	2025-04-02

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2 entries where A1EKR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	17

2D diagram of A1EKR

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Chemical Component Summary
Name	4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide
Systematic Name (OpenEye OEToolkits)	4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide
Formula	C₂₂ H₂₅ Cl N₆ O₂ S
Molecular Weight	472.991
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(C)Cc1cccc(Nc2ncc(Cl)c(n2)c3csc(c3)C(=O)NN4CCOCC4)c1
SMILES	OpenEye OEToolkits	2.0.7	CN(C)Cc1cccc(c1)Nc2ncc(c(n2)c3cc(sc3)C(=O)NN4CCOCC4)Cl
Canonical SMILES	CACTVS	3.385	CN(C)Cc1cccc(Nc2ncc(Cl)c(n2)c3csc(c3)C(=O)NN4CCOCC4)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN(C)Cc1cccc(c1)Nc2ncc(c(n2)c3cc(sc3)C(=O)NN4CCOCC4)Cl
InChI	InChI	1.06	InChI=1S/C22H25ClN6O2S/c1-28(2)13-15-4-3-5-17(10-15)25-22-24-12-18(23)20(26-22)16-11-19(32-14-16)21(30)27-29-6-8-31-9-7-29/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,27,30)(H,24,25,26)
InChIKey	InChI	1.06	JXVORTVTLKOYIT-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.