6HL

(R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one

Created:	2016-04-12
Last modified:	2024-09-27

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2 entries where 6HL is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	56
Aromatic Bond Count	21

2D diagram of 6HL

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Chemical Component Summary
Name	(R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
Systematic Name (OpenEye OEToolkits)	1-[(3~{R})-3-(4-azanyl-3-naphthalen-1-yl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
Formula	C₂₃ H₂₂ N₆ O
Molecular Weight	398.46
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12ncnc(c1c(nn2C3CN(C([C@H]=C)=O)CCC3)c5c4ccccc4ccc5)N
SMILES	CACTVS	3.385	Nc1ncnc2n(nc(c3cccc4ccccc34)c12)[CH]5CCCN(C5)C(=O)C=C
SMILES	OpenEye OEToolkits	2.0.4	C=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4cccc5c4cccc5)c(ncn3)N
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(nc(c3cccc4ccccc34)c12)[C@@H]5CCCN(C5)C(=O)C=C
Canonical SMILES	OpenEye OEToolkits	2.0.4	C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cccc5c4cccc5)c(ncn3)N
InChI	InChI	1.03	InChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1
InChIKey	InChI	1.03	WAJKANXMXJLTKT-MRXNPFEDSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4095447
PubChem	137348470
ChEMBL	CHEMBL4095447

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