N-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

C19H15BrN6S — CID 70684909

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nn(-c2ccccc2)c2ncnc(N/N=C/c3ccc(Br)cc3)c12
InChIInChI=1S/C19H15BrN6S/c1-27-19-16-17(24-23-11-13-7-9-14(20)10-8-13)21-12-22-18(16)26(25-19)15-5-3-2-4-6-15/h2-12H,1H3,(H,21,22,24)/b23-11+
InChIKeyVWIKNFGUXFZHBV-FOKLQQMPSA-N
MW439.34 g/mol
LogP4.75
Rot. Bonds5

About N-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

N-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70684909) has the molecular formula C19H15BrN6S and a molecular weight of 439.34 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID70684909
Molecular FormulaC19H15BrN6S
Molecular Weight439.34 g/mol
Exact Mass438.03
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nn(-c2ccccc2)c2ncnc(N/N=C/c3ccc(Br)cc3)c12
InChIInChI=1S/C19H15BrN6S/c1-27-19-16-17(24-23-11-13-7-9-14(20)10-8-13)21-12-22-18(16)26(25-19)15-5-3-2-4-6-15/h2-12H,1H3,(H,21,22,24)/b23-11+
InChIKeyVWIKNFGUXFZHBV-FOKLQQMPSA-N
XLogP4.75
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 70684909) is N-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is CSc1nn(-c2ccccc2)c2ncnc(N/N=C/c3ccc(Br)cc3)c12.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VWIKNFGUXFZHBV-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H15BrN6S/c1-27-19-16-17(24-23-11-13-7-9-14(20)10-8-13)21-12-22-18(16)26(25-19)15-5-3-2-4-6-15/h2-12H,1H3,(H,21,22,24)/b23-11+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 439.34 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70684909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).