I76

3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Created:	2011-12-23
Last modified:	2011-12-23

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2 entries where I76 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	27

2D diagram of I76

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Chemical Component Summary
Name	3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)	3-[6-[(3-chlorophenyl)methoxy]naphthalen-2-yl]-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-4-amine
Formula	C₂₅ H₂₂ Cl N₅ O
Molecular Weight	443.928
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)COc5ccc4cc(c3nn(c2ncnc(c23)N)C(C)C)ccc4c5
SMILES	CACTVS	3.370	CC(C)n1nc(c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c5c(N)ncnc15
SMILES	OpenEye OEToolkits	1.7.6	CC(C)n1c2c(c(n1)c3ccc4cc(ccc4c3)OCc5cccc(c5)Cl)c(ncn2)N
Canonical SMILES	CACTVS	3.370	CC(C)n1nc(c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c5c(N)ncnc15
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)n1c2c(c(n1)c3ccc4cc(ccc4c3)OCc5cccc(c5)Cl)c(ncn2)N
InChI	InChI	1.03	InChI=1S/C25H22ClN5O/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)19-7-6-18-12-21(9-8-17(18)11-19)32-13-16-4-3-5-20(26)10-16/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29)
InChIKey	InChI	1.03	MGARWHQGMCYTAL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	53345021
ChEMBL	CHEMBL2078817

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