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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Related Compounds

Sdccggsk-0000007.P001
CID 9604943
N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239950
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-methoxy-phenyl)-amine
CID 57502381
Pyrazolopyrimidine derivative 40
CID 90794095
Pyrazolopyrimidine derivative 39
CID 91020834
(2E)-1-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-{[4-(prop-2-en-1-yloxy)phenyl]methylidene}hydrazine
CID 91223202
(2E)-1-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-[(4-methoxyphenyl)methylidene]hydrazine
CID 91399119
4-[(1E)-{2-[1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]pyridine
CID 91582777
1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866545
1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 656061
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2042966
1-(4-methoxyphenyl)-N,N-dipropyl-4-pyrazolo[3,4-d]pyrimidinamine
CID 2941340

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).