5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione

C33H45BrN8O4Si2 — CID 66739270

About 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione

5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 66739270) has the molecular formula C33H45BrN8O4Si2 and a molecular weight of 753.85 g/mol. Its IUPAC name is 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

• Compound Name: 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
• PubChem CID: 66739270
• Molecular Formula: C33H45BrN8O4Si2
• Molecular Weight: 753.85 g/mol
• Exact Mass: 752.23
• IUPAC Name: 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
• SMILES: C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CNCC3C(=O)NC(=O)N32)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C33H45BrN8O4Si2/c1-47(2,3)13-11-45-20-40(21-46-12-14-48(4,5)6)32-28(34)29(26-18-35-19-27-31(43)39-33(44)41(26)27)38-30-24(17-37-42(30)32)23-15-22-9-7-8-10-25(22)36-16-23/h7-10,15-17,26-27,35H,11-14,18-21H2,1-6H3,(H,39,43,44)
• InChIKey: XEXTXBUNXNUHBP-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 126.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.85
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?

The IUPAC name of 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione (CID 66739270) is 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione.

What is the SMILES notation for 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?

The canonical SMILES for 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CNCC3C(=O)NC(=O)N32)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?

The InChIKey is XEXTXBUNXNUHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45BrN8O4Si2/c1-47(2,3)13-11-45-20-40(21-46-12-14-48(4,5)6)32-28(34)29(26-18-35-19-27-31(43)39-33(44)41(26)27)38-30-24(17-37-42(30)32)23-15-22-9-7-8-10-25(22)36-16-23/h7-10,15-17,26-27,35H,11-14,18-21H2,1-6H3,(H,39,43,44).

What are the key properties of 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione?

5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 753.85 g/mol, XLogP of 5.70, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 66739270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).