T7Z

4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile

Created:	2012-10-02
Last modified:	2014-09-05

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2 entries where T7Z is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	12

2D diagram of T7Z

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Chemical Component Summary
Name	4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile
Systematic Name (OpenEye OEToolkits)	4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile
Formula	C₂₁ H₂₃ N₇ O₃ S₂
Molecular Weight	485.582
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N1CCOCC1)c2c(ccc(c2)Nc3ncc(C#N)c(n3)C=4S/C(=N/C)NC=4C)C
SMILES	CACTVS	3.385	CN=C1NC(=C(S1)c2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)ncc2C#N)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1S(=O)(=O)N2CCOCC2)Nc3ncc(c(n3)C4=C(NC(=NC)S4)C)C#N
Canonical SMILES	CACTVS	3.385	CN=C1NC(=C(S1)c2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)ncc2C#N)C
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1S(=O)(=O)N2CCOCC2)Nc3ncc(c(n3)C4=C(NC(=NC)S4)C)C#N
InChI	InChI	1.03	InChI=1S/C21H23N7O3S2/c1-13-4-5-16(10-17(13)33(29,30)28-6-8-31-9-7-28)26-20-24-12-15(11-22)18(27-20)19-14(2)25-21(23-3)32-19/h4-5,10,12H,6-9H2,1-3H3,(H,23,25)(H,24,26,27)
InChIKey	InChI	1.03	SSEDQERECATUBR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	44224280
ChEMBL	CHEMBL2312189

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.