T92

2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate

Created:	2016-04-21
Last modified:	2024-09-27

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1 entries where T92 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	18

2D diagram of T92

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Chemical Component Summary
Name	2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate
Systematic Name (OpenEye OEToolkits)	[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl] prop-2-enoate
Formula	C₂₄ H₂₅ Cl N₆ O₂
Molecular Weight	464.947
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCN(CC1)c2ccc(cc2)Nc4ncc(Cl)c(Nc3ccccc3OC([C@H]=C)=O)n4
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4OC(=O)C=C)n3)cc2
SMILES	OpenEye OEToolkits	2.0.4	CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4OC(=O)C=C)Cl
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4OC(=O)C=C)n3)cc2
Canonical SMILES	OpenEye OEToolkits	2.0.4	CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4OC(=O)C=C)Cl
InChI	InChI	1.03	InChI=1S/C24H25ClN6O2/c1-3-22(32)33-21-7-5-4-6-20(21)28-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H2,26,27,28,29)
InChIKey	InChI	1.03	YEUSGXFRXSLYPA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3884569
PubChem	132819859
ChEMBL	CHEMBL3884569

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