6HF

N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide

Created:	2016-04-11
Last modified:	2024-09-27

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1 entries where 6HF is found as a standalone ligand1 entries where 6HF is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	22

2D diagram of 6HF

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Chemical Component Summary
Name	N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide
Synonyms	CPT-1691; N-{4-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
Systematic Name (OpenEye OEToolkits)	~{N}-[4-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
Formula	C₂₆ H₂₇ N₇ O₂
Molecular Weight	469.538
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCN(CC1)c2ccc(cc2)Nc5nc3nccc3c(Oc4ccc(cc4)NC(=O)[C@H]=C)n5
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5ccc(NC(=O)C=C)cc5)n3)cc2
SMILES	OpenEye OEToolkits	2.0.4	CN1CCN(CC1)c2ccc(cc2)Nc3nc4c(cc[nH]4)c(n3)Oc5ccc(cc5)NC(=O)C=C
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5ccc(NC(=O)C=C)cc5)n3)cc2
Canonical SMILES	OpenEye OEToolkits	2.0.4	CN1CCN(CC1)c2ccc(cc2)Nc3nc4c(cc[nH]4)c(n3)Oc5ccc(cc5)NC(=O)C=C
InChI	InChI	1.03	InChI=1S/C26H27N7O2/c1-3-23(34)28-18-6-10-21(11-7-18)35-25-22-12-13-27-24(22)30-26(31-25)29-19-4-8-20(9-5-19)33-16-14-32(2)15-17-33/h3-13H,1,14-17H2,2H3,(H,28,34)(H2,27,29,30,31)
InChIKey	InChI	1.03	LPJIGUIJJBQRTQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	122490483
ChEMBL	CHEMBL3885166

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