6H3

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

Created:	2016-04-08
Last modified:	2024-09-27

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4 entries where 6H3 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	18

2D diagram of 6H3

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Chemical Component Summary
Name	N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}propanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide
Formula	C₂₄ H₂₈ Cl N₇ O
Molecular Weight	465.978
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(cnc(Nc1ccc(cc1)N2CCN(C)CC2)nc3Nc4ccccc4NC(=O)CC)Cl
SMILES	CACTVS	3.385	CCC(=O)Nc1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc2Cl
SMILES	OpenEye OEToolkits	2.0.4	CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)Cl
Canonical SMILES	CACTVS	3.385	CCC(=O)Nc1ccccc1Nc2nc(Nc3ccc(cc3)N4CCN(C)CC4)ncc2Cl
Canonical SMILES	OpenEye OEToolkits	2.0.4	CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)Cl
InChI	InChI	1.03	InChI=1S/C24H28ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h4-11,16H,3,12-15H2,1-2H3,(H,28,33)(H2,26,27,29,30)
InChIKey	InChI	1.03	IIMJCIGRKJCCHT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	134130572
ChEMBL	CHEMBL3884293

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