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

C35H39N5O5Si — CID 70213964

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

methyl 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate (PubChem CID 70213964) has the molecular formula C35H39N5O5Si and a molecular weight of 637.81 g/mol. Its IUPAC name is methyl 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate
• PubChem CID: 70213964
• Molecular Formula: C35H39N5O5Si
• Molecular Weight: 637.81 g/mol
• Exact Mass: 637.27
• IUPAC Name: methyl 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate
• SMILES: C=C(OCC)c1c(Oc2ccc(C(=O)OC)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1NCOCC[Si](C)(C)C
• InChI: InChI=1S/C35H39N5O5Si/c1-7-44-24(2)31-33(37-23-43-19-20-46(4,5)6)40-32(39-34(31)45-28-16-13-26(14-17-28)35(41)42-3)29(22-38-40)27-15-18-30(36-21-27)25-11-9-8-10-12-25/h8-18,21-22,37H,2,7,19-20,23H2,1,3-6H3
• InChIKey: VBMMWNJJILGIOC-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 109.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.81
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate?

The IUPAC name of methyl 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate (CID 70213964) is methyl 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate.

What is the SMILES notation for methyl 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate?

The canonical SMILES for methyl 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate is C=C(OCC)c1c(Oc2ccc(C(=O)OC)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1NCOCC[Si](C)(C)C.

What is the InChIKey of methyl 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate?

The InChIKey is VBMMWNJJILGIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O5Si/c1-7-44-24(2)31-33(37-23-43-19-20-46(4,5)6)40-32(39-34(31)45-28-16-13-26(14-17-28)35(41)42-3)29(22-38-40)27-15-18-30(36-21-27)25-11-9-8-10-12-25/h8-18,21-22,37H,2,7,19-20,23H2,1,3-6H3.

What are the key properties of methyl 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate?

methyl 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate has a molecular weight of 637.81 g/mol, XLogP of 7.77, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate is sourced from PubChem (CID 70213964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).