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

C41H53N5O5Si2 — CID 66739693

IUPACmethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESC=C(OCC)c1c(-c2ccc(C(=O)OC)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C41H53N5O5Si2/c1-10-51-30(2)37-38(32-16-18-33(19-17-32)41(47)48-3)44-39-35(34-20-21-36(42-26-34)31-14-12-11-13-15-31)27-43-46(39)40(37)45(28-49-22-24-52(4,5)6)29-50-23-25-53(7,8)9/h11-21,26-27H,2,10,22-25,28-29H2,1,3-9H3
InChIKeyCBZQTCQXUPJSGM-UHFFFAOYSA-N
MW752.08 g/mol
LogP9.35
Rot. Bonds18

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

methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (PubChem CID 66739693) has the molecular formula C41H53N5O5Si2 and a molecular weight of 752.08 g/mol. Its IUPAC name is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
PubChem CID66739693
Molecular FormulaC41H53N5O5Si2
Molecular Weight752.08 g/mol
Exact Mass751.36
IUPAC Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESC=C(OCC)c1c(-c2ccc(C(=O)OC)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C41H53N5O5Si2/c1-10-51-30(2)37-38(32-16-18-33(19-17-32)41(47)48-3)44-39-35(34-20-21-36(42-26-34)31-14-12-11-13-15-31)27-43-46(39)40(37)45(28-49-22-24-52(4,5)6)29-50-23-25-53(7,8)9/h11-21,26-27H,2,10,22-25,28-29H2,1,3-9H3
InChIKeyCBZQTCQXUPJSGM-UHFFFAOYSA-N
XLogP9.35
TPSA100.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.08
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (CID 66739693) is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The canonical SMILES for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is C=C(OCC)c1c(-c2ccc(C(=O)OC)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The InChIKey is CBZQTCQXUPJSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N5O5Si2/c1-10-51-30(2)37-38(32-16-18-33(19-17-32)41(47)48-3)44-39-35(34-20-21-36(42-26-34)31-14-12-11-13-15-31)27-43-46(39)40(37)45(28-49-22-24-52(4,5)6)29-50-23-25-53(7,8)9/h11-21,26-27H,2,10,22-25,28-29H2,1,3-9H3.
What are the key properties of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate has a molecular weight of 752.08 g/mol, XLogP of 9.35, 18 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]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 66739693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).