X6G

1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol

Created:	2015-01-09
Last modified:	2015-12-29

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1 entries where X6G is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	17

2D diagram of X6G

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Chemical Component Summary
Name	1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
Systematic Name (OpenEye OEToolkits)	1-[[1-[2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl]-3-methyl-pyrazol-4-yl]methyl]azetidin-3-ol
Formula	C₂₀ H₂₄ N₆ O
Molecular Weight	364.444
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc4cc(cc(c4)C)C
SMILES	CACTVS	3.385	Cc1cc(C)cc(Nc2nccc(n2)n3cc(CN4CC(O)C4)c(C)n3)c1
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1)Nc2nccc(n2)n3cc(c(n3)C)CN4CC(C4)O)C
Canonical SMILES	CACTVS	3.385	Cc1cc(C)cc(Nc2nccc(n2)n3cc(CN4CC(O)C4)c(C)n3)c1
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1)Nc2nccc(n2)n3cc(c(n3)C)CN4CC(C4)O)C
InChI	InChI	1.03	InChI=1S/C20H24N6O/c1-13-6-14(2)8-17(7-13)22-20-21-5-4-19(23-20)26-10-16(15(3)24-26)9-25-11-18(27)12-25/h4-8,10,18,27H,9,11-12H2,1-3H3,(H,21,22,23)
InChIKey	InChI	1.03	OQBGPKGYCQBCOV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3622929
PubChem	102515520
ChEMBL	CHEMBL3622929

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.