ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate

C29H48FIN4O4Si2 — CID 70216333

About ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate

ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate (PubChem CID 70216333) has the molecular formula C29H48FIN4O4Si2 and a molecular weight of 718.80 g/mol. Its IUPAC name is ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
• PubChem CID: 70216333
• Molecular Formula: C29H48FIN4O4Si2
• Molecular Weight: 718.80 g/mol
• Exact Mass: 718.22
• IUPAC Name: ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
• SMILES: CCOC(=O)C1(F)CC12CCC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n1)CC2
• InChI: InChI=1S/C29H48FIN4O4Si2/c1-8-39-27(36)29(30)19-28(29)11-9-22(10-12-28)24-17-25(35-26(33-24)23(31)18-32-35)34(20-37-13-15-40(2,3)4)21-38-14-16-41(5,6)7/h17-18,22H,8-16,19-21H2,1-7H3
• InChIKey: CSNUTQVCAKKUQS-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 78.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.80
LogP ≤ 5	7.08
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate?

The IUPAC name of ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate (CID 70216333) is ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate.

What is the SMILES notation for ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate?

The canonical SMILES for ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate is CCOC(=O)C1(F)CC12CCC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n1)CC2.

What is the InChIKey of ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate?

The InChIKey is CSNUTQVCAKKUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48FIN4O4Si2/c1-8-39-27(36)29(30)19-28(29)11-9-22(10-12-28)24-17-25(35-26(33-24)23(31)18-32-35)34(20-37-13-15-40(2,3)4)21-38-14-16-41(5,6)7/h17-18,22H,8-16,19-21H2,1-7H3.

What are the key properties of ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate?

ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate has a molecular weight of 718.80 g/mol, XLogP of 7.08, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 70216333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).