XNM

(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone

Created:	2011-01-14
Last modified:	2011-06-04

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1 entries where XNM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	19

2D diagram of XNM

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Chemical Component Summary
Name	(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone
Systematic Name (OpenEye OEToolkits)	[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
Formula	C₂₃ H₂₄ Cl N₅ O₂
Molecular Weight	437.922
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)c2nc(ncc2)Nc3ccc(cc3)C(=O)N4CCN(CCO)CC4
SMILES	CACTVS	3.370	OCCN1CCN(CC1)C(=O)c2ccc(Nc3nccc(n3)c4ccc(Cl)cc4)cc2
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)C(=O)N4CCN(CC4)CCO)Cl
Canonical SMILES	CACTVS	3.370	OCCN1CCN(CC1)C(=O)c2ccc(Nc3nccc(n3)c4ccc(Cl)cc4)cc2
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)C(=O)N4CCN(CC4)CCO)Cl
InChI	InChI	1.03	InChI=1S/C23H24ClN5O2/c24-19-5-1-17(2-6-19)21-9-10-25-23(27-21)26-20-7-3-18(4-8-20)22(31)29-13-11-28(12-14-29)15-16-30/h1-10,30H,11-16H2,(H,25,26,27)
InChIKey	InChI	1.03	HMSMXFYWPQNMCE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	52914873

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.