3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

C13H13Br2N9O2S — CID 157473843

About 3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 157473843) has the molecular formula C13H13Br2N9O2S and a molecular weight of 519.18 g/mol. Its IUPAC name is 3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 157473843
• Molecular Formula: C13H13Br2N9O2S
• Molecular Weight: 519.18 g/mol
• Exact Mass: 516.93
• IUPAC Name: 3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: Cn1nc(Br)c2cnc(N)nc21.Cn1nc(Br)c2cnc(S(C)(=O)=O)nc21
• InChI: InChI=1S/C7H7BrN4O2S.C6H6BrN5/c1-12-6-4(5(8)11-12)3-9-7(10-6)15(2,13)14;1-12-5-3(4(7)11-12)2-9-6(8)10-5/h3H,1-2H3;2H,1H3,(H2,8,9,10)
• InChIKey: BVIRZQAIZKDFQY-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 147.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.18
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?

The IUPAC name of 3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (CID 157473843) is 3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.

What is the SMILES notation for 3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?

The canonical SMILES for 3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is Cn1nc(Br)c2cnc(N)nc21.Cn1nc(Br)c2cnc(S(C)(=O)=O)nc21.

What is the InChIKey of 3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?

The InChIKey is BVIRZQAIZKDFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN4O2S.C6H6BrN5/c1-12-6-4(5(8)11-12)3-9-7(10-6)15(2,13)14;1-12-5-3(4(7)11-12)2-9-6(8)10-5/h3H,1-2H3;2H,1H3,(H2,8,9,10).

What are the key properties of 3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?

3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 519.18 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 157473843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).