2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate

C44H68N6O8Si2 — CID 66587210

IUPAC2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESC=C(OCC)c1c(C2CCC(OCCOC)(C(=O)OCCOC)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C44H68N6O8Si2/c1-11-56-34(2)39-40(35-17-19-44(20-18-35,58-24-22-53-4)43(51)57-23-21-52-3)47-41-38(36-29-45-49(31-36)37-15-13-12-14-16-37)30-46-50(41)42(39)48(32-54-25-27-59(5,6)7)33-55-26-28-60(8,9)10/h12-16,29-31,35H,2,11,17-28,32-33H2,1,3-10H3
InChIKeyKNECMZWGNCGFDR-UHFFFAOYSA-N
MW865.23 g/mol
LogP8.27
Rot. Bonds25

About 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-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]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (PubChem CID 66587210) has the molecular formula C44H68N6O8Si2 and a molecular weight of 865.23 g/mol. Its IUPAC name is 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-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]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
PubChem CID66587210
Molecular FormulaC44H68N6O8Si2
Molecular Weight865.23 g/mol
Exact Mass864.46
IUPAC Name2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
SMILESC=C(OCC)c1c(C2CCC(OCCOC)(C(=O)OCCOC)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C44H68N6O8Si2/c1-11-56-34(2)39-40(35-17-19-44(20-18-35,58-24-22-53-4)43(51)57-23-21-52-3)47-41-38(36-29-45-49(31-36)37-15-13-12-14-16-37)30-46-50(41)42(39)48(32-54-25-27-59(5,6)7)33-55-26-28-60(8,9)10/h12-16,29-31,35H,2,11,17-28,32-33H2,1,3-10H3
InChIKeyKNECMZWGNCGFDR-UHFFFAOYSA-N
XLogP8.27
TPSA132.93 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.23
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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]-6-(1-ethoxyethenyl)-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]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate (CID 66587210) is 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-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]-6-(1-ethoxyethenyl)-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]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is C=C(OCC)c1c(C2CCC(OCCOC)(C(=O)OCCOC)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate?
The InChIKey is KNECMZWGNCGFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N6O8Si2/c1-11-56-34(2)39-40(35-17-19-44(20-18-35,58-24-22-53-4)43(51)57-23-21-52-3)47-41-38(36-29-45-49(31-36)37-15-13-12-14-16-37)30-46-50(41)42(39)48(32-54-25-27-59(5,6)7)33-55-26-28-60(8,9)10/h12-16,29-31,35H,2,11,17-28,32-33H2,1,3-10H3.
What are the key properties of 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-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]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate has a molecular weight of 865.23 g/mol, XLogP of 8.27, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 66587210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).