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

C37H46BrN5O5Si2 — CID 66739471

IUPACmethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)cc1
InChIInChI=1S/C37H46BrN5O5Si2/c1-45-37(44)28-13-16-30(17-14-28)48-35-33(38)36(42(25-46-19-21-49(2,3)4)26-47-20-22-50(5,6)7)43-34(41-35)31(24-40-43)29-15-18-32(39-23-29)27-11-9-8-10-12-27/h8-18,23-24H,19-22,25-26H2,1-7H3
InChIKeyYXZJGSBXLCDKRL-UHFFFAOYSA-N
MW776.88 g/mol
LogP9.23
Rot. Bonds16

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

methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate (PubChem CID 66739471) has the molecular formula C37H46BrN5O5Si2 and a molecular weight of 776.88 g/mol. Its IUPAC name is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate
PubChem CID66739471
Molecular FormulaC37H46BrN5O5Si2
Molecular Weight776.88 g/mol
Exact Mass775.22
IUPAC Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)cc1
InChIInChI=1S/C37H46BrN5O5Si2/c1-45-37(44)28-13-16-30(17-14-28)48-35-33(38)36(42(25-46-19-21-49(2,3)4)26-47-20-22-50(5,6)7)43-34(41-35)31(24-40-43)29-15-18-32(39-23-29)27-11-9-8-10-12-27/h8-18,23-24H,19-22,25-26H2,1-7H3
InChIKeyYXZJGSBXLCDKRL-UHFFFAOYSA-N
XLogP9.23
TPSA100.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.88
LogP ≤ 59.23
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]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate?
The IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate (CID 66739471) is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate?
The canonical SMILES for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate is COC(=O)c1ccc(Oc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)cc1.
What is the InChIKey of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate?
The InChIKey is YXZJGSBXLCDKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46BrN5O5Si2/c1-45-37(44)28-13-16-30(17-14-28)48-35-33(38)36(42(25-46-19-21-49(2,3)4)26-47-20-22-50(5,6)7)43-34(41-35)31(24-40-43)29-15-18-32(39-23-29)27-11-9-8-10-12-27/h8-18,23-24H,19-22,25-26H2,1-7H3.
What are the key properties of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate?
methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate has a molecular weight of 776.88 g/mol, XLogP of 9.23, 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]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoate is sourced from PubChem (CID 66739471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).