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

C37H50BrN5O5Si2 — CID 67494456

IUPAC2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCC(C(=O)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C37H50BrN5O5Si2/c1-49(2,3)20-18-47-24-42(25-48-19-21-50(4,5)6)36-32(38)33(27-12-14-28(15-13-27)34(44)37(45)46)41-35-30(23-40-43(35)36)29-16-17-31(39-22-29)26-10-8-7-9-11-26/h7-11,16-17,22-23,27-28H,12-15,18-21,24-25H2,1-6H3,(H,45,46)
InChIKeyYMJQGEXDENAVHH-UHFFFAOYSA-N
MW780.91 g/mol
LogP8.58
Rot. Bonds16

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

2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid (PubChem CID 67494456) has the molecular formula C37H50BrN5O5Si2 and a molecular weight of 780.91 g/mol. Its IUPAC name is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid
PubChem CID67494456
Molecular FormulaC37H50BrN5O5Si2
Molecular Weight780.91 g/mol
Exact Mass779.25
IUPAC Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCC(C(=O)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C37H50BrN5O5Si2/c1-49(2,3)20-18-47-24-42(25-48-19-21-50(4,5)6)36-32(38)33(27-12-14-28(15-13-27)34(44)37(45)46)41-35-30(23-40-43(35)36)29-16-17-31(39-22-29)26-10-8-7-9-11-26/h7-11,16-17,22-23,27-28H,12-15,18-21,24-25H2,1-6H3,(H,45,46)
InChIKeyYMJQGEXDENAVHH-UHFFFAOYSA-N
XLogP8.58
TPSA119.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.91
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid (CID 67494456) is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCC(C(=O)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid?
The InChIKey is YMJQGEXDENAVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50BrN5O5Si2/c1-49(2,3)20-18-47-24-42(25-48-19-21-50(4,5)6)36-32(38)33(27-12-14-28(15-13-27)34(44)37(45)46)41-35-30(23-40-43(35)36)29-16-17-31(39-22-29)26-10-8-7-9-11-26/h7-11,16-17,22-23,27-28H,12-15,18-21,24-25H2,1-6H3,(H,45,46).
What are the key properties of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid?
2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid has a molecular weight of 780.91 g/mol, XLogP of 8.58, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-oxoacetic acid is sourced from PubChem (CID 67494456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).