2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

C33H46IN7O6Si — CID 66583889

IUPAC2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESCOCCOC(=O)C1(OCCOC)CCC(c2nc3c(-c4ccc(-c5ncc[nH]5)nc4)cnn3c(NCOCC[Si](C)(C)C)c2I)CC1
InChIInChI=1S/C33H46IN7O6Si/c1-43-14-16-46-32(42)33(47-17-15-44-2)10-8-23(9-11-33)28-27(34)31(38-22-45-18-19-48(3,4)5)41-30(40-28)25(21-39-41)24-6-7-26(37-20-24)29-35-12-13-36-29/h6-7,12-13,20-21,23,38H,8-11,14-19,22H2,1-5H3,(H,35,36)
InChIKeyVYRMXCZGBRUSMX-UHFFFAOYSA-N
MW791.76 g/mol
LogP5.76
Rot. Bonds17

About 2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (PubChem CID 66583889) has the molecular formula C33H46IN7O6Si and a molecular weight of 791.76 g/mol. Its IUPAC name is 2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
PubChem CID66583889
Molecular FormulaC33H46IN7O6Si
Molecular Weight791.76 g/mol
Exact Mass791.23
IUPAC Name2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESCOCCOC(=O)C1(OCCOC)CCC(c2nc3c(-c4ccc(-c5ncc[nH]5)nc4)cnn3c(NCOCC[Si](C)(C)C)c2I)CC1
InChIInChI=1S/C33H46IN7O6Si/c1-43-14-16-46-32(42)33(47-17-15-44-2)10-8-23(9-11-33)28-27(34)31(38-22-45-18-19-48(3,4)5)41-30(40-28)25(21-39-41)24-6-7-26(37-20-24)29-35-12-13-36-29/h6-7,12-13,20-21,23,38H,8-11,14-19,22H2,1-5H3,(H,35,36)
InChIKeyVYRMXCZGBRUSMX-UHFFFAOYSA-N
XLogP5.76
TPSA147.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.76
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The IUPAC name of 2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (CID 66583889) is 2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is COCCOC(=O)C1(OCCOC)CCC(c2nc3c(-c4ccc(-c5ncc[nH]5)nc4)cnn3c(NCOCC[Si](C)(C)C)c2I)CC1.
What is the InChIKey of 2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The InChIKey is VYRMXCZGBRUSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46IN7O6Si/c1-43-14-16-46-32(42)33(47-17-15-44-2)10-8-23(9-11-33)28-27(34)31(38-22-45-18-19-48(3,4)5)41-30(40-28)25(21-39-41)24-6-7-26(37-20-24)29-35-12-13-36-29/h6-7,12-13,20-21,23,38H,8-11,14-19,22H2,1-5H3,(H,35,36).
What are the key properties of 2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate has a molecular weight of 791.76 g/mol, XLogP of 5.76, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 66583889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).