1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine

C20H18N6O3S — CID 53239986

IUPAC1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(-n2ncc3c(NN=Cc4ccc(S(C)(=O)=O)cc4)ncnc32)c1
InChIInChI=1S/C20H18N6O3S/c1-29-16-5-3-4-15(10-16)26-20-18(12-24-26)19(21-13-22-20)25-23-11-14-6-8-17(9-7-14)30(2,27)28/h3-13H,1-2H3,(H,21,22,25)
InChIKeyWKJFLAJZSWRICW-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.67
Rot. Bonds6

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

1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53239986) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53239986
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(-n2ncc3c(NN=Cc4ccc(S(C)(=O)=O)cc4)ncnc32)c1
InChIInChI=1S/C20H18N6O3S/c1-29-16-5-3-4-15(10-16)26-20-18(12-24-26)19(21-13-22-20)25-23-11-14-6-8-17(9-7-14)30(2,27)28/h3-13H,1-2H3,(H,21,22,25)
InChIKeyWKJFLAJZSWRICW-UHFFFAOYSA-N
XLogP2.67
TPSA111.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.67
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-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine (CID 53239986) is 1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(-n2ncc3c(NN=Cc4ccc(S(C)(=O)=O)cc4)ncnc32)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WKJFLAJZSWRICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-29-16-5-3-4-15(10-16)26-20-18(12-24-26)19(21-13-22-20)25-23-11-14-6-8-17(9-7-14)30(2,27)28/h3-13H,1-2H3,(H,21,22,25).
What are the key properties of 1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 422.47 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53239986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).