ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate

C28H49IN4O4Si2 — CID 67494270

About ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate

ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate (PubChem CID 67494270) has the molecular formula C28H49IN4O4Si2 and a molecular weight of 688.80 g/mol. Its IUPAC name is ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
• PubChem CID: 67494270
• Molecular Formula: C28H49IN4O4Si2
• Molecular Weight: 688.80 g/mol
• Exact Mass: 688.23
• IUPAC Name: ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
• SMILES: CCOC(=O)CC1CCCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)C1
• InChI: InChI=1S/C28H49IN4O4Si2/c1-8-37-27(34)17-22-10-9-11-23(16-22)25-18-26(33-28(31-25)24(29)19-30-33)32(20-35-12-14-38(2,3)4)21-36-13-15-39(5,6)7/h18-19,22-23H,8-17,20-21H2,1-7H3
• InChIKey: CWFJMIMOKITGRW-UHFFFAOYSA-N
• XLogP: 6.99
• 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	688.80
LogP ≤ 5	6.99
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 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?

The IUPAC name of ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate (CID 67494270) is ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate.

What is the SMILES notation for ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?

The canonical SMILES for ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate is CCOC(=O)CC1CCCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)C1.

What is the InChIKey of ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?

The InChIKey is CWFJMIMOKITGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49IN4O4Si2/c1-8-37-27(34)17-22-10-9-11-23(16-22)25-18-26(33-28(31-25)24(29)19-30-33)32(20-35-12-14-38(2,3)4)21-36-13-15-39(5,6)7/h18-19,22-23H,8-17,20-21H2,1-7H3.

What are the key properties of ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?

ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate has a molecular weight of 688.80 g/mol, XLogP of 6.99, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate is sourced from PubChem (CID 67494270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).