1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C21H28BrN5O2SSi — CID 166064416

About 1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 166064416) has the molecular formula C21H28BrN5O2SSi and a molecular weight of 522.55 g/mol. Its IUPAC name is 1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 166064416
• Molecular Formula: C21H28BrN5O2SSi
• Molecular Weight: 522.55 g/mol
• Exact Mass: 521.09
• IUPAC Name: 1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(SC)nc2n1-c1cc(CO[Si](C)(C)C(C)(C)C)cc(Br)n1
• InChI: InChI=1S/C21H28BrN5O2SSi/c1-8-9-26-19(28)15-12-23-20(30-5)25-18(15)27(26)17-11-14(10-16(22)24-17)13-29-31(6,7)21(2,3)4/h8,10-12H,1,9,13H2,2-7H3
• InChIKey: MRZPPIUIQZCAEB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 74.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 166064416) is 1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(SC)nc2n1-c1cc(CO[Si](C)(C)C(C)(C)C)cc(Br)n1.

What is the InChIKey of 1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is MRZPPIUIQZCAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN5O2SSi/c1-8-9-26-19(28)15-12-23-20(30-5)25-18(15)27(26)17-11-14(10-16(22)24-17)13-29-31(6,7)21(2,3)4/h8,10-12H,1,9,13H2,2-7H3.

What are the key properties of 1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 522.55 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 166064416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).