methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate

C37H47N5O5Si2 — CID 66733353

IUPACmethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)cc1
InChIInChI=1S/C37H47N5O5Si2/c1-44-37(43)29-13-16-31(17-14-29)47-34-23-35(41(26-45-19-21-48(2,3)4)27-46-20-22-49(5,6)7)42-36(40-34)32(25-39-42)30-15-18-33(38-24-30)28-11-9-8-10-12-28/h8-18,23-25H,19-22,26-27H2,1-7H3
InChIKeyYOBSOVZMYHAPGB-UHFFFAOYSA-N
MW697.99 g/mol
LogP8.47
Rot. Bonds16

About methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate

methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate (PubChem CID 66733353) has the molecular formula C37H47N5O5Si2 and a molecular weight of 697.99 g/mol. Its IUPAC name is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate
PubChem CID66733353
Molecular FormulaC37H47N5O5Si2
Molecular Weight697.99 g/mol
Exact Mass697.31
IUPAC Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)cc1
InChIInChI=1S/C37H47N5O5Si2/c1-44-37(43)29-13-16-31(17-14-29)47-34-23-35(41(26-45-19-21-48(2,3)4)27-46-20-22-49(5,6)7)42-36(40-34)32(25-39-42)30-15-18-33(38-24-30)28-11-9-8-10-12-28/h8-18,23-25H,19-22,26-27H2,1-7H3
InChIKeyYOBSOVZMYHAPGB-UHFFFAOYSA-N
XLogP8.47
TPSA100.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.99
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate?
The IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate (CID 66733353) is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate?
The canonical SMILES for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate is COC(=O)c1ccc(Oc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)cc1.
What is the InChIKey of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate?
The InChIKey is YOBSOVZMYHAPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O5Si2/c1-44-37(43)29-13-16-31(17-14-29)47-34-23-35(41(26-45-19-21-48(2,3)4)27-46-20-22-49(5,6)7)42-36(40-34)32(25-39-42)30-15-18-33(38-24-30)28-11-9-8-10-12-28/h8-18,23-25H,19-22,26-27H2,1-7H3.
What are the key properties of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate?
methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate has a molecular weight of 697.99 g/mol, XLogP of 8.47, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate is sourced from PubChem (CID 66733353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).