1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C21H20N6O2S — CID 70682836

IUPAC1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(/C=N/Nc2ncnc3c2c(SC)nn3-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H20N6O2S/c1-28-16-8-4-14(5-9-16)12-24-25-19-18-20(23-13-22-19)27(26-21(18)30-3)15-6-10-17(29-2)11-7-15/h4-13H,1-3H3,(H,22,23,25)/b24-12+
InChIKeyGMMKFPDYTPPOMU-WYMPLXKRSA-N
MW420.50 g/mol
LogP4.00
Rot. Bonds7

About 1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70682836) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID70682836
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(/C=N/Nc2ncnc3c2c(SC)nn3-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H20N6O2S/c1-28-16-8-4-14(5-9-16)12-24-25-19-18-20(23-13-22-19)27(26-21(18)30-3)15-6-10-17(29-2)11-7-15/h4-13H,1-3H3,(H,22,23,25)/b24-12+
InChIKeyGMMKFPDYTPPOMU-WYMPLXKRSA-N
XLogP4.00
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
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 1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 70682836) is 1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(/C=N/Nc2ncnc3c2c(SC)nn3-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GMMKFPDYTPPOMU-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-28-16-8-4-14(5-9-16)12-24-25-19-18-20(23-13-22-19)27(26-21(18)30-3)15-6-10-17(29-2)11-7-15/h4-13H,1-3H3,(H,22,23,25)/b24-12+.
What are the key properties of 1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 420.50 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70682836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).