ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate

C29H52N4O4Si2 — CID 88579932

About ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate

ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate (PubChem CID 88579932) has the molecular formula C29H52N4O4Si2 and a molecular weight of 578.94 g/mol. Its IUPAC name is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
• PubChem CID: 88579932
• Molecular Formula: C29H52N4O4Si2
• Molecular Weight: 578.94 g/mol
• Exact Mass: 578.37
• IUPAC Name: ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
• SMILES: [2H]C(C(=O)OCC)C1([2H])CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(C)c3n2)CC1
• InChI: InChI=1S/C29H52N4O4Si2/c1-9-37-28(34)18-24-10-12-25(13-11-24)26-19-27(33-29(31-26)23(2)20-30-33)32(21-35-14-16-38(3,4)5)22-36-15-17-39(6,7)8/h19-20,24-25H,9-18,21-22H2,1-8H3/i18D,24D
• InChIKey: KCEAUFYLKHCMEG-HSUZUMSFSA-N
• XLogP: 6.70
• TPSA: 78.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.94
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?

The IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate (CID 88579932) is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate.

What is the SMILES notation for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?

The canonical SMILES for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate is [2H]C(C(=O)OCC)C1([2H])CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(C)c3n2)CC1.

What is the InChIKey of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?

The InChIKey is KCEAUFYLKHCMEG-HSUZUMSFSA-N. The full InChI is InChI=1S/C29H52N4O4Si2/c1-9-37-28(34)18-24-10-12-25(13-11-24)26-19-27(33-29(31-26)23(2)20-30-33)32(21-35-14-16-38(3,4)5)22-36-15-17-39(6,7)8/h19-20,24-25H,9-18,21-22H2,1-8H3/i18D,24D.

What are the key properties of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate?

ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate has a molecular weight of 578.94 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate is sourced from PubChem (CID 88579932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).