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

C40H62N6O7Si2 — CID 66583728

IUPAC2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[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(-c4cnn(-c5ccccc5)c4)c3n2)CC1
InChIInChI=1S/C40H62N6O7Si2/c1-48-18-20-52-39(47)40(53-21-19-49-2)16-14-32(15-17-40)36-26-37(44(30-50-22-24-54(3,4)5)31-51-23-25-55(6,7)8)46-38(43-36)35(28-42-46)33-27-41-45(29-33)34-12-10-9-11-13-34/h9-13,26-29,32H,14-25,30-31H2,1-8H3
InChIKeyVGKZWDZWWBRSCR-UHFFFAOYSA-N
MW795.14 g/mol
LogP7.26
Rot. Bonds22

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

2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (PubChem CID 66583728) has the molecular formula C40H62N6O7Si2 and a molecular weight of 795.14 g/mol. Its IUPAC name is 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
PubChem CID66583728
Molecular FormulaC40H62N6O7Si2
Molecular Weight795.14 g/mol
Exact Mass794.42
IUPAC Name2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[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(-c4cnn(-c5ccccc5)c4)c3n2)CC1
InChIInChI=1S/C40H62N6O7Si2/c1-48-18-20-52-39(47)40(53-21-19-49-2)16-14-32(15-17-40)36-26-37(44(30-50-22-24-54(3,4)5)31-51-23-25-55(6,7)8)46-38(43-36)35(28-42-46)33-27-41-45(29-33)34-12-10-9-11-13-34/h9-13,26-29,32H,14-25,30-31H2,1-8H3
InChIKeyVGKZWDZWWBRSCR-UHFFFAOYSA-N
XLogP7.26
TPSA123.70 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.14
LogP ≤ 57.26
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[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-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (CID 66583728) is 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[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-(1-phenylpyrazol-4-yl)pyrazolo[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-(1-phenylpyrazol-4-yl)pyrazolo[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(-c4cnn(-c5ccccc5)c4)c3n2)CC1.
What is the InChIKey of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The InChIKey is VGKZWDZWWBRSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N6O7Si2/c1-48-18-20-52-39(47)40(53-21-19-49-2)16-14-32(15-17-40)36-26-37(44(30-50-22-24-54(3,4)5)31-51-23-25-55(6,7)8)46-38(43-36)35(28-42-46)33-27-41-45(29-33)34-12-10-9-11-13-34/h9-13,26-29,32H,14-25,30-31H2,1-8H3.
What are the key properties of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate has a molecular weight of 795.14 g/mol, XLogP of 7.26, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 66583728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).