2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

C36H59N5O8Si2 — CID 66583727

IUPAC2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESCOCCOC1(C(=O)OCCO)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(CO)nc4)c3n2)CC1
InChIInChI=1S/C36H59N5O8Si2/c1-45-16-17-49-36(35(44)48-15-14-42)12-10-28(11-13-36)32-22-33(40(26-46-18-20-50(2,3)4)27-47-19-21-51(5,6)7)41-34(39-32)31(24-38-41)29-8-9-30(25-43)37-23-29/h8-9,22-24,28,42-43H,10-21,25-27H2,1-7H3
InChIKeyCYMHQYNFBODUHT-UHFFFAOYSA-N
MW746.07 g/mol
LogP5.31
Rot. Bonds21

About 2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (PubChem CID 66583727) has the molecular formula C36H59N5O8Si2 and a molecular weight of 746.07 g/mol. Its IUPAC name is 2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
PubChem CID66583727
Molecular FormulaC36H59N5O8Si2
Molecular Weight746.07 g/mol
Exact Mass745.39
IUPAC Name2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESCOCCOC1(C(=O)OCCO)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(CO)nc4)c3n2)CC1
InChIInChI=1S/C36H59N5O8Si2/c1-45-16-17-49-36(35(44)48-15-14-42)12-10-28(11-13-36)32-22-33(40(26-46-18-20-50(2,3)4)27-47-19-21-51(5,6)7)41-34(39-32)31(24-38-41)29-8-9-30(25-43)37-23-29/h8-9,22-24,28,42-43H,10-21,25-27H2,1-7H3
InChIKeyCYMHQYNFBODUHT-UHFFFAOYSA-N
XLogP5.31
TPSA150.00 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.07
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}

Analyze 2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The IUPAC name of 2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (CID 66583727) is 2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for 2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is COCCOC1(C(=O)OCCO)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(CO)nc4)c3n2)CC1.
What is the InChIKey of 2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The InChIKey is CYMHQYNFBODUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N5O8Si2/c1-45-16-17-49-36(35(44)48-15-14-42)12-10-28(11-13-36)32-22-33(40(26-46-18-20-50(2,3)4)27-47-19-21-51(5,6)7)41-34(39-32)31(24-38-41)29-8-9-30(25-43)37-23-29/h8-9,22-24,28,42-43H,10-21,25-27H2,1-7H3.
What are the key properties of 2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate has a molecular weight of 746.07 g/mol, XLogP of 5.31, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(hydroxymethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 66583727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).