3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C38H54N6O4SSi2 — CID 67295062

IUPAC3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCSc1c(C2CC3CCC(C2)N3C(=O)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C38H54N6O4SSi2/c1-49-35-34(29-21-30-14-15-31(22-29)43(30)38(45)46)41-36-32(28-13-16-33(39-23-28)27-11-9-8-10-12-27)24-40-44(36)37(35)42(25-47-17-19-50(2,3)4)26-48-18-20-51(5,6)7/h8-13,16,23-24,29-31H,14-15,17-22,25-26H2,1-7H3,(H,45,46)
InChIKeyXWWRUPVDDQDTKQ-UHFFFAOYSA-N
MW747.13 g/mol
LogP9.00
Rot. Bonds15

About 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 67295062) has the molecular formula C38H54N6O4SSi2 and a molecular weight of 747.13 g/mol. Its IUPAC name is 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID67295062
Molecular FormulaC38H54N6O4SSi2
Molecular Weight747.13 g/mol
Exact Mass746.35
IUPAC Name3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCSc1c(C2CC3CCC(C2)N3C(=O)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C38H54N6O4SSi2/c1-49-35-34(29-21-30-14-15-31(22-29)43(30)38(45)46)41-36-32(28-13-16-33(39-23-28)27-11-9-8-10-12-27)24-40-44(36)37(35)42(25-47-17-19-50(2,3)4)26-48-18-20-51(5,6)7/h8-13,16,23-24,29-31H,14-15,17-22,25-26H2,1-7H3,(H,45,46)
InChIKeyXWWRUPVDDQDTKQ-UHFFFAOYSA-N
XLogP9.00
TPSA105.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.13
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 67295062) is 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CSc1c(C2CC3CCC(C2)N3C(=O)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is XWWRUPVDDQDTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N6O4SSi2/c1-49-35-34(29-21-30-14-15-31(22-29)43(30)38(45)46)41-36-32(28-13-16-33(39-23-28)27-11-9-8-10-12-27)24-40-44(36)37(35)42(25-47-17-19-50(2,3)4)26-48-18-20-51(5,6)7/h8-13,16,23-24,29-31H,14-15,17-22,25-26H2,1-7H3,(H,45,46).
What are the key properties of 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 747.13 g/mol, XLogP of 9.00, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 67295062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).