56G

N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide

Created:	2015-08-04
Last modified:	2024-09-27

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1 entries where 56G 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	17

2D diagram of 56G

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Chemical Component Summary
Name	N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
Systematic Name (OpenEye OEToolkits)	N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide
Formula	C₂₂ H₂₆ N₈ O₂
Molecular Weight	434.494
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(nc(nc(c1)Nc2cc(nn2)C)Oc3cccc(c3)NC(=O)[C@H]=C)N4CCN(C)CC4
SMILES	CACTVS	3.385	CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4cccc(NC(=O)C=C)c4)n2
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3cccc(c3)NC(=O)C=C)N4CCN(CC4)C
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4cccc(NC(=O)C=C)c4)n2
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3cccc(c3)NC(=O)C=C)N4CCN(CC4)C
InChI	InChI	1.03	InChI=1S/C22H26N8O2/c1-4-21(31)23-16-6-5-7-17(13-16)32-22-25-18(24-19-12-15(2)27-28-19)14-20(26-22)30-10-8-29(3)9-11-30/h4-7,12-14H,1,8-11H2,2-3H3,(H,23,31)(H2,24,25,26,27,28)
InChIKey	InChI	1.03	PSWJMRDJPWAQDI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3604921
PubChem	122186141
ChEMBL	CHEMBL3604921

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