M39

6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Created:	2016-09-22
Last modified:	2017-09-27

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1 entries where M39 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	17

2D diagram of M39

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Chemical Component Summary
Name	6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)	6-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-2~{H}-pyrazolo[3,4-d]pyrimidin-4-one
Formula	C₁₉ H₁₅ F N₄ O S
Molecular Weight	366.412
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c1cnnc1N=C(N2c3ccccc3C)SCc4cc(F)ccc4
SMILES	CACTVS	3.385	Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(F)c4
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(c4)F
Canonical SMILES	CACTVS	3.385	Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(F)c4
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(c4)F
InChI	InChI	1.03	InChI=1S/C19H15FN4OS/c1-12-5-2-3-8-16(12)24-18(25)15-10-21-23-17(15)22-19(24)26-11-13-6-4-7-14(20)9-13/h2-10H,11H2,1H3,(H,21,23)
InChIKey	InChI	1.03	SSEVBNPAVKLWFQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4217738
PubChem	3248741
ChEMBL	CHEMBL4217738, CHEMBL1536346

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