tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate

C41H59BrN6O6SSi2 — CID 89296968

IUPACtert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(c3nc4c(-c5ccc(-c6ccccc6)nc5)cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c3Br)CC1CS(=O)(=O)C2
InChIInChI=1S/C41H59BrN6O6SSi2/c1-41(2,3)54-40(49)47-32-21-31(22-33(47)26-55(50,51)25-32)37-36(42)39(46(27-52-17-19-56(4,5)6)28-53-18-20-57(7,8)9)48-38(45-37)34(24-44-48)30-15-16-35(43-23-30)29-13-11-10-12-14-29/h10-16,23-24,31-33H,17-22,25-28H2,1-9H3
InChIKeyATMSYBZXRDEPLF-UHFFFAOYSA-N
MW900.10 g/mol
LogP8.93
Rot. Bonds14

About tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 89296968) has the molecular formula C41H59BrN6O6SSi2 and a molecular weight of 900.10 g/mol. Its IUPAC name is tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID89296968
Molecular FormulaC41H59BrN6O6SSi2
Molecular Weight900.10 g/mol
Exact Mass898.29
IUPAC Nametert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(c3nc4c(-c5ccc(-c6ccccc6)nc5)cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c3Br)CC1CS(=O)(=O)C2
InChIInChI=1S/C41H59BrN6O6SSi2/c1-41(2,3)54-40(49)47-32-21-31(22-33(47)26-55(50,51)25-32)37-36(42)39(46(27-52-17-19-56(4,5)6)28-53-18-20-57(7,8)9)48-38(45-37)34(24-44-48)30-15-16-35(43-23-30)29-13-11-10-12-14-29/h10-16,23-24,31-33H,17-22,25-28H2,1-9H3
InChIKeyATMSYBZXRDEPLF-UHFFFAOYSA-N
XLogP8.93
TPSA128.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.10
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 89296968) is tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CC(c3nc4c(-c5ccc(-c6ccccc6)nc5)cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c3Br)CC1CS(=O)(=O)C2.
What is the InChIKey of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ATMSYBZXRDEPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59BrN6O6SSi2/c1-41(2,3)54-40(49)47-32-21-31(22-33(47)26-55(50,51)25-32)37-36(42)39(46(27-52-17-19-56(4,5)6)28-53-18-20-57(7,8)9)48-38(45-37)34(24-44-48)30-15-16-35(43-23-30)29-13-11-10-12-14-29/h10-16,23-24,31-33H,17-22,25-28H2,1-9H3.
What are the key properties of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 900.10 g/mol, XLogP of 8.93, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 89296968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).