tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-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

C41H60N6O6SSi2 — CID 71128344

IUPACtert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-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(c3cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n4ncc(-c5ccc(-c6ccccc6)nc5)c4n3)CC1CS(=O)(=O)C2
InChIInChI=1S/C41H60N6O6SSi2/c1-41(2,3)53-40(48)46-33-21-32(22-34(46)27-54(49,50)26-33)37-23-38(45(28-51-17-19-55(4,5)6)29-52-18-20-56(7,8)9)47-39(44-37)35(25-43-47)31-15-16-36(42-24-31)30-13-11-10-12-14-30/h10-16,23-25,32-34H,17-22,26-29H2,1-9H3
InChIKeyOSVVLSHZMRTMBZ-UHFFFAOYSA-N
MW821.21 g/mol
LogP8.17
Rot. Bonds14

About tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-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]-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 71128344) has the molecular formula C41H60N6O6SSi2 and a molecular weight of 821.21 g/mol. Its IUPAC name is tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-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]-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 CID71128344
Molecular FormulaC41H60N6O6SSi2
Molecular Weight821.21 g/mol
Exact Mass820.38
IUPAC Nametert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-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(c3cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n4ncc(-c5ccc(-c6ccccc6)nc5)c4n3)CC1CS(=O)(=O)C2
InChIInChI=1S/C41H60N6O6SSi2/c1-41(2,3)53-40(48)46-33-21-32(22-34(46)27-54(49,50)26-33)37-23-38(45(28-51-17-19-55(4,5)6)29-52-18-20-56(7,8)9)47-39(44-37)35(25-43-47)31-15-16-36(42-24-31)30-13-11-10-12-14-30/h10-16,23-25,32-34H,17-22,26-29H2,1-9H3
InChIKeyOSVVLSHZMRTMBZ-UHFFFAOYSA-N
XLogP8.17
TPSA128.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.21
LogP ≤ 58.17
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]-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]-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 71128344) is tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-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]-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]-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(c3cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n4ncc(-c5ccc(-c6ccccc6)nc5)c4n3)CC1CS(=O)(=O)C2.
What is the InChIKey of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-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 OSVVLSHZMRTMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N6O6SSi2/c1-41(2,3)53-40(48)46-33-21-32(22-34(46)27-54(49,50)26-33)37-23-38(45(28-51-17-19-55(4,5)6)29-52-18-20-56(7,8)9)47-39(44-37)35(25-43-47)31-15-16-36(42-24-31)30-13-11-10-12-14-30/h10-16,23-25,32-34H,17-22,26-29H2,1-9H3.
What are the key properties of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-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]-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 821.21 g/mol, XLogP of 8.17, 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]-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 71128344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).