3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol

C20H18N6O2S — CID 70693356

IUPAC3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
SMILESCOc1ccc(-n2nc(SC)c3c(N/N=C/c4cccc(O)c4)ncnc32)cc1
InChIInChI=1S/C20H18N6O2S/c1-28-16-8-6-14(7-9-16)26-19-17(20(25-26)29-2)18(21-12-22-19)24-23-11-13-4-3-5-15(27)10-13/h3-12,27H,1-2H3,(H,21,22,24)/b23-11+
InChIKeyOQYLNPMVJBPYHK-FOKLQQMPSA-N
MW406.47 g/mol
LogP3.70
Rot. Bonds6

About 3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol

3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol (PubChem CID 70693356) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
PubChem CID70693356
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
SMILESCOc1ccc(-n2nc(SC)c3c(N/N=C/c4cccc(O)c4)ncnc32)cc1
InChIInChI=1S/C20H18N6O2S/c1-28-16-8-6-14(7-9-16)26-19-17(20(25-26)29-2)18(21-12-22-19)24-23-11-13-4-3-5-15(27)10-13/h3-12,27H,1-2H3,(H,21,22,24)/b23-11+
InChIKeyOQYLNPMVJBPYHK-FOKLQQMPSA-N
XLogP3.70
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol (CID 70693356) is 3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol is COc1ccc(-n2nc(SC)c3c(N/N=C/c4cccc(O)c4)ncnc32)cc1.
What is the InChIKey of 3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol?
The InChIKey is OQYLNPMVJBPYHK-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-28-16-8-6-14(7-9-16)26-19-17(20(25-26)29-2)18(21-12-22-19)24-23-11-13-4-3-5-15(27)10-13/h3-12,27H,1-2H3,(H,21,22,24)/b23-11+.
What are the key properties of 3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol?
3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol has a molecular weight of 406.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[[1-(4-methoxyphenyl)-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 70693356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).