4-amino-7-fluoro-N,1-dimethyl-N-[[5-(3-methyl-3-trimethylsilyloxybut-1-ynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide

C27H31FN6O2Si — CID 170694853

About 4-amino-7-fluoro-N,1-dimethyl-N-[[5-(3-methyl-3-trimethylsilyloxybut-1-ynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-7-fluoro-N,1-dimethyl-N-[[5-(3-methyl-3-trimethylsilyloxybut-1-ynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 170694853) has the molecular formula C27H31FN6O2Si and a molecular weight of 518.67 g/mol. Its IUPAC name is 4-amino-7-fluoro-N,1-dimethyl-N-[[5-(3-methyl-3-trimethylsilyloxybut-1-ynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-amino-7-fluoro-N,1-dimethyl-N-[[5-(3-methyl-3-trimethylsilyloxybut-1-ynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
• PubChem CID: 170694853
• Molecular Formula: C27H31FN6O2Si
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.23
• IUPAC Name: 4-amino-7-fluoro-N,1-dimethyl-N-[[5-(3-methyl-3-trimethylsilyloxybut-1-ynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
• SMILES: CN(Cc1ccc(C#CC(C)(C)O[Si](C)(C)C)cn1)C(=O)c1cc2c(cc1F)nc(N)c1cnn(C)c12
• InChI: InChI=1S/C27H31FN6O2Si/c1-27(2,36-37(5,6)7)11-10-17-8-9-18(30-14-17)16-33(3)26(35)19-12-20-23(13-22(19)28)32-25(29)21-15-31-34(4)24(20)21/h8-9,12-15H,16H2,1-7H3,(H2,29,32)
• InChIKey: ADGGJXCTEHBVLY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-fluoro-N,1-dimethyl-N-[[5-(3-methyl-3-trimethylsilyloxybut-1-ynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

The IUPAC name of 4-amino-7-fluoro-N,1-dimethyl-N-[[5-(3-methyl-3-trimethylsilyloxybut-1-ynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (CID 170694853) is 4-amino-7-fluoro-N,1-dimethyl-N-[[5-(3-methyl-3-trimethylsilyloxybut-1-ynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.

What is the SMILES notation for 4-amino-7-fluoro-N,1-dimethyl-N-[[5-(3-methyl-3-trimethylsilyloxybut-1-ynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

The canonical SMILES for 4-amino-7-fluoro-N,1-dimethyl-N-[[5-(3-methyl-3-trimethylsilyloxybut-1-ynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is CN(Cc1ccc(C#CC(C)(C)O[Si](C)(C)C)cn1)C(=O)c1cc2c(cc1F)nc(N)c1cnn(C)c12.

What is the InChIKey of 4-amino-7-fluoro-N,1-dimethyl-N-[[5-(3-methyl-3-trimethylsilyloxybut-1-ynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

The InChIKey is ADGGJXCTEHBVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2Si/c1-27(2,36-37(5,6)7)11-10-17-8-9-18(30-14-17)16-33(3)26(35)19-12-20-23(13-22(19)28)32-25(29)21-15-31-34(4)24(20)21/h8-9,12-15H,16H2,1-7H3,(H2,29,32).

What are the key properties of 4-amino-7-fluoro-N,1-dimethyl-N-[[5-(3-methyl-3-trimethylsilyloxybut-1-ynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?

4-amino-7-fluoro-N,1-dimethyl-N-[[5-(3-methyl-3-trimethylsilyloxybut-1-ynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 518.67 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-fluoro-N,1-dimethyl-N-[[5-(3-methyl-3-trimethylsilyloxybut-1-ynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 170694853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).