2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

C31H55IN4O7Si2 — CID 66583621

IUPAC2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESCOCCOC(=O)C1(OCCOC)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1
InChIInChI=1S/C31H55IN4O7Si2/c1-38-13-15-42-30(37)31(43-16-14-39-2)11-9-25(10-12-31)27-21-28(36-29(34-27)26(32)22-33-36)35(23-40-17-19-44(3,4)5)24-41-18-20-45(6,7)8/h21-22,25H,9-20,23-24H2,1-8H3
InChIKeyYVWLJNJUHKAJJS-UHFFFAOYSA-N
MW778.88 g/mol
LogP6.01
Rot. Bonds20

About 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (PubChem CID 66583621) has the molecular formula C31H55IN4O7Si2 and a molecular weight of 778.88 g/mol. Its IUPAC name is 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
PubChem CID66583621
Molecular FormulaC31H55IN4O7Si2
Molecular Weight778.88 g/mol
Exact Mass778.27
IUPAC Name2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESCOCCOC(=O)C1(OCCOC)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1
InChIInChI=1S/C31H55IN4O7Si2/c1-38-13-15-42-30(37)31(43-16-14-39-2)11-9-25(10-12-31)27-21-28(36-29(34-27)26(32)22-33-36)35(23-40-17-19-44(3,4)5)24-41-18-20-45(6,7)8/h21-22,25H,9-20,23-24H2,1-8H3
InChIKeyYVWLJNJUHKAJJS-UHFFFAOYSA-N
XLogP6.01
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.88
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The IUPAC name of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (CID 66583621) is 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is COCCOC(=O)C1(OCCOC)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1.
What is the InChIKey of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The InChIKey is YVWLJNJUHKAJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55IN4O7Si2/c1-38-13-15-42-30(37)31(43-16-14-39-2)11-9-25(10-12-31)27-21-28(36-29(34-27)26(32)22-33-36)35(23-40-17-19-44(3,4)5)24-41-18-20-45(6,7)8/h21-22,25H,9-20,23-24H2,1-8H3.
What are the key properties of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate has a molecular weight of 778.88 g/mol, XLogP of 6.01, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 66583621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).