N-(3-bromophenyl)-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C20H16BrClFN5S — CID 23655879

About N-(3-bromophenyl)-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

N-(3-bromophenyl)-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 23655879) has the molecular formula C20H16BrClFN5S and a molecular weight of 492.81 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 23655879
• Molecular Formula: C20H16BrClFN5S
• Molecular Weight: 492.81 g/mol
• Exact Mass: 491.00
• IUPAC Name: N-(3-bromophenyl)-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C20H16BrClFN5S/c1-29-20-26-18(25-15-4-2-3-13(21)9-15)16-10-24-28(19(16)27-20)11-17(22)12-5-7-14(23)8-6-12/h2-10,17H,11H2,1H3,(H,25,26,27)
• InChIKey: VHLDCFYRQZGLBG-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.81
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-(3-bromophenyl)-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 23655879) is N-(3-bromophenyl)-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-(3-bromophenyl)-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-(3-bromophenyl)-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1.

What is the InChIKey of N-(3-bromophenyl)-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is VHLDCFYRQZGLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClFN5S/c1-29-20-26-18(25-15-4-2-3-13(21)9-15)16-10-24-28(19(16)27-20)11-17(22)12-5-7-14(23)8-6-12/h2-10,17H,11H2,1H3,(H,25,26,27).

What are the key properties of N-(3-bromophenyl)-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?

N-(3-bromophenyl)-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 492.81 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 23655879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).