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

C38H46N6O4Si2 — CID 66738140

IUPACmethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2C#N)cc1
InChIInChI=1S/C38H46N6O4Si2/c1-46-38(45)30-15-13-29(14-16-30)35-32(23-39)37(43(26-47-19-21-49(2,3)4)27-48-20-22-50(5,6)7)44-36(42-35)33(25-41-44)31-17-18-34(40-24-31)28-11-9-8-10-12-28/h8-18,24-25H,19-22,26-27H2,1-7H3
InChIKeyGVBJXFVXVRWANU-UHFFFAOYSA-N
MW707.00 g/mol
LogP8.21
Rot. Bonds15

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

methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (PubChem CID 66738140) has the molecular formula C38H46N6O4Si2 and a molecular weight of 707.00 g/mol. Its IUPAC name is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
PubChem CID66738140
Molecular FormulaC38H46N6O4Si2
Molecular Weight707.00 g/mol
Exact Mass706.31
IUPAC Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2C#N)cc1
InChIInChI=1S/C38H46N6O4Si2/c1-46-38(45)30-15-13-29(14-16-30)35-32(23-39)37(43(26-47-19-21-49(2,3)4)27-48-20-22-50(5,6)7)44-36(42-35)33(25-41-44)31-17-18-34(40-24-31)28-11-9-8-10-12-28/h8-18,24-25H,19-22,26-27H2,1-7H3
InChIKeyGVBJXFVXVRWANU-UHFFFAOYSA-N
XLogP8.21
TPSA114.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.00
LogP ≤ 58.21
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-cyano-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-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (CID 66738140) is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-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-cyano-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-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is COC(=O)c1ccc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2C#N)cc1.
What is the InChIKey of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The InChIKey is GVBJXFVXVRWANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O4Si2/c1-46-38(45)30-15-13-29(14-16-30)35-32(23-39)37(43(26-47-19-21-49(2,3)4)27-48-20-22-50(5,6)7)44-36(42-35)33(25-41-44)31-17-18-34(40-24-31)28-11-9-8-10-12-28/h8-18,24-25H,19-22,26-27H2,1-7H3.
What are the key properties of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate has a molecular weight of 707.00 g/mol, XLogP of 8.21, 15 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-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 66738140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).