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]-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

C82H119BrN12O12S2Si4 — CID 158842753

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;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
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.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
InChIInChI=1S/C41H59BrN6O6SSi2.C41H60N6O6SSi2/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;1-41(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/h10-16,23-24,31-33H,17-22,25-28H2,1-9H3;10-16,23-25,32-34H,17-22,26-29H2,1-9H3
InChIKeyIYLJYAHJDUKVNI-UHFFFAOYSA-N
MW1721.31 g/mol
LogP17.10
Rot. Bonds28

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]-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;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 158842753) has the molecular formula C82H119BrN12O12S2Si4 and a molecular weight of 1721.31 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;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]-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]-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 CID158842753
Molecular FormulaC82H119BrN12O12S2Si4
Molecular Weight1721.31 g/mol
Exact Mass1718.68
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;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
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.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
InChIInChI=1S/C41H59BrN6O6SSi2.C41H60N6O6SSi2/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;1-41(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/h10-16,23-24,31-33H,17-22,25-28H2,1-9H3;10-16,23-25,32-34H,17-22,26-29H2,1-9H3
InChIKeyIYLJYAHJDUKVNI-UHFFFAOYSA-N
XLogP17.10
TPSA256.92 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001721.31
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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'}

Analyze 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]-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 with MolForge

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Related Compounds

Tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one
CID 157050431
Tert-butyl 4-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-6-bromo-3-(6-phenylpyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 66584941
3-(4-phenyl-3-pyridyl)-5-(1,1-dioxo-tetrahydro-2H-thiopyran-4-yl)-N,N-bis((2-(trimethylsilyl)ethoxy)methyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 66897754
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294375
Tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 67294382
Tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 67294399
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294474
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67295005
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 67295190
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67295252
Tert-butyl 3-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-6-bromo-3-(6-phenylpyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67295256
5-(1,1-dioxothian-4-yl)-6-ethenyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 67513578

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;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]-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]-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 158842753) 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;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]-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]-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;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.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;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 IYLJYAHJDUKVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59BrN6O6SSi2.C41H60N6O6SSi2/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;1-41(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/h10-16,23-24,31-33H,17-22,25-28H2,1-9H3;10-16,23-25,32-34H,17-22,26-29H2,1-9H3.
What are the key properties of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-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]-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;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 1721.31 g/mol, XLogP of 17.10, 28 rotatable bonds, 0 hydrogen bond donors, and 22 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;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 158842753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).