7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine

C34H37N7O3Si — CID 140853460

IUPAC7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCOc1ccc(-c2c(Nc3ncn(COCC[Si](C)(C)C)n3)nc3c(-c4ccccc4)c(-c4ccccc4)nn3c2OC)cc1
InChIInChI=1S/C34H37N7O3Si/c1-42-27-18-16-25(17-19-27)29-31(37-34-35-22-40(39-34)23-44-20-21-45(3,4)5)36-32-28(24-12-8-6-9-13-24)30(26-14-10-7-11-15-26)38-41(32)33(29)43-2/h6-19,22H,20-21,23H2,1-5H3,(H,36,37,39)
InChIKeyJQYUMCGQBHFKCM-UHFFFAOYSA-N
MW619.80 g/mol
LogP7.39
Rot. Bonds12

About 7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine

7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 140853460) has the molecular formula C34H37N7O3Si and a molecular weight of 619.80 g/mol. Its IUPAC name is 7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound Name7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID140853460
Molecular FormulaC34H37N7O3Si
Molecular Weight619.80 g/mol
Exact Mass619.27
IUPAC Name7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCOc1ccc(-c2c(Nc3ncn(COCC[Si](C)(C)C)n3)nc3c(-c4ccccc4)c(-c4ccccc4)nn3c2OC)cc1
InChIInChI=1S/C34H37N7O3Si/c1-42-27-18-16-25(17-19-27)29-31(37-34-35-22-40(39-34)23-44-20-21-45(3,4)5)36-32-28(24-12-8-6-9-13-24)30(26-14-10-7-11-15-26)38-41(32)33(29)43-2/h6-19,22H,20-21,23H2,1-5H3,(H,36,37,39)
InChIKeyJQYUMCGQBHFKCM-UHFFFAOYSA-N
XLogP7.39
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.80
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of 7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine (CID 140853460) is 7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for 7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for 7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine is COc1ccc(-c2c(Nc3ncn(COCC[Si](C)(C)C)n3)nc3c(-c4ccccc4)c(-c4ccccc4)nn3c2OC)cc1.
What is the InChIKey of 7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is JQYUMCGQBHFKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3Si/c1-42-27-18-16-25(17-19-27)29-31(37-34-35-22-40(39-34)23-44-20-21-45(3,4)5)36-32-28(24-12-8-6-9-13-24)30(26-14-10-7-11-15-26)38-41(32)33(29)43-2/h6-19,22H,20-21,23H2,1-5H3,(H,36,37,39).
What are the key properties of 7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine?
7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 619.80 g/mol, XLogP of 7.39, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 140853460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).