tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C41H60N6O4Si2 — CID 89287373

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc34)cn2)c([2H])c1[2H]
InChIInChI=1S/C41H60N6O4Si2/c1-41(2,3)51-40(48)46-33-16-17-34(46)24-32(23-33)37-25-38(45(28-49-19-21-52(4,5)6)29-50-20-22-53(7,8)9)47-39(44-37)35(27-43-47)31-15-18-36(42-26-31)30-13-11-10-12-14-30/h10-15,18,25-27,32-34H,16-17,19-24,28-29H2,1-9H3/i10D,11D,12D,13D,14D
InChIKeySAGNJWMZKBCBQK-GJBXVLBJSA-N
MW762.17 g/mol
LogP9.53
Rot. Bonds14

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 89287373) has the molecular formula C41H60N6O4Si2 and a molecular weight of 762.17 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID89287373
Molecular FormulaC41H60N6O4Si2
Molecular Weight762.17 g/mol
Exact Mass761.45
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc34)cn2)c([2H])c1[2H]
InChIInChI=1S/C41H60N6O4Si2/c1-41(2,3)51-40(48)46-33-16-17-34(46)24-32(23-33)37-25-38(45(28-49-19-21-52(4,5)6)29-50-20-22-53(7,8)9)47-39(44-37)35(27-43-47)31-15-18-36(42-26-31)30-13-11-10-12-14-30/h10-15,18,25-27,32-34H,16-17,19-24,28-29H2,1-9H3/i10D,11D,12D,13D,14D
InChIKeySAGNJWMZKBCBQK-GJBXVLBJSA-N
XLogP9.53
TPSA94.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.17
LogP ≤ 59.53
H-Bond Donors ≤ 50
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 tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 89287373) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is [2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc34)cn2)c([2H])c1[2H].
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SAGNJWMZKBCBQK-GJBXVLBJSA-N. The full InChI is InChI=1S/C41H60N6O4Si2/c1-41(2,3)51-40(48)46-33-16-17-34(46)24-32(23-33)37-25-38(45(28-49-19-21-52(4,5)6)29-50-20-22-53(7,8)9)47-39(44-37)35(27-43-47)31-15-18-36(42-26-31)30-13-11-10-12-14-30/h10-15,18,25-27,32-34H,16-17,19-24,28-29H2,1-9H3/i10D,11D,12D,13D,14D.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 762.17 g/mol, XLogP of 9.53, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 89287373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).