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

C38H58N6O5Si2 — CID 67294863

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(C#CCO)nc4)c3n1)C2
InChIInChI=1S/C38H58N6O5Si2/c1-38(2,3)49-37(46)43-31-14-15-32(43)22-29(21-31)34-23-35(42(26-47-17-19-50(4,5)6)27-48-18-20-51(7,8)9)44-36(41-34)33(25-40-44)28-12-13-30(39-24-28)11-10-16-45/h12-13,23-25,29,31-32,45H,14-22,26-27H2,1-9H3
InChIKeyDVRYDMWJIYSHEF-UHFFFAOYSA-N
MW735.09 g/mol
LogP7.21
Rot. Bonds13

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67294863) has the molecular formula C38H58N6O5Si2 and a molecular weight of 735.09 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67294863
Molecular FormulaC38H58N6O5Si2
Molecular Weight735.09 g/mol
Exact Mass734.40
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(C#CCO)nc4)c3n1)C2
InChIInChI=1S/C38H58N6O5Si2/c1-38(2,3)49-37(46)43-31-14-15-32(43)22-29(21-31)34-23-35(42(26-47-17-19-50(4,5)6)27-48-18-20-51(7,8)9)44-36(41-34)33(25-40-44)28-12-13-30(39-24-28)11-10-16-45/h12-13,23-25,29,31-32,45H,14-22,26-27H2,1-9H3
InChIKeyDVRYDMWJIYSHEF-UHFFFAOYSA-N
XLogP7.21
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.09
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(3-(3,4-difluorophenyl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45486203
Ethyl 3-(3-(2,3-difluorophenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44226658
Tert-butyl 7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl(piperidin-4-ylmethyl)carbamate
CID 66733694
(1-Benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid
CID 66733894
Tert-butyl 4-(allyl(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)amino)piperidine-1-carboxylate
CID 66980187
tert-butyl 4-(8-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(6-fluoroquinolin-3-yl)-7-methyl-5H-pyrazolo[1,5-a]pyrrolo[2,3-d]pyrimidin-5-yl)piperidine-1-carboxylate
CID 66980243
Tert-butyl 4-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 66980260
4-[[7-[Bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
CID 66980318
tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate
CID 67034570
Tert-butyl 4-[[3-[3-[3-fluoro-4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate
CID 67034571
tert-butyl 4-[[(4S)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxo-4-propan-2-ylimidazolidin-1-yl]methyl]piperidine-1-carboxylate
CID 67034716
4-[1-Fluoro-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-2-yl]piperazine-1-carboxylic acid
CID 67054893

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67294863) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(C#CCO)nc4)c3n1)C2.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DVRYDMWJIYSHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N6O5Si2/c1-38(2,3)49-37(46)43-31-14-15-32(43)22-29(21-31)34-23-35(42(26-47-17-19-50(4,5)6)27-48-18-20-51(7,8)9)44-36(41-34)33(25-40-44)28-12-13-30(39-24-28)11-10-16-45/h12-13,23-25,29,31-32,45H,14-22,26-27H2,1-9H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 735.09 g/mol, XLogP of 7.21, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67294863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).