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

C38H61FN6O5Si2 — CID 67294494

IUPACtert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc(C(C)(C)O)c(F)c4)c3n1)C2
InChIInChI=1S/C38H61FN6O5Si2/c1-37(2,3)50-36(46)44-28-12-13-29(44)19-26(18-28)32-21-33(43(24-48-14-16-51(6,7)8)25-49-15-17-52(9,10)11)45-35(42-32)30(23-41-45)27-20-31(39)34(40-22-27)38(4,5)47/h20-23,26,28-29,47H,12-19,24-25H2,1-11H3/t26?,28-,29+
InChIKeyBDFCIDZWCQESFC-CSDGHANUSA-N
MW757.11 g/mol
LogP8.23
Rot. Bonds14

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

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67294494) has the molecular formula C38H61FN6O5Si2 and a molecular weight of 757.11 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67294494
Molecular FormulaC38H61FN6O5Si2
Molecular Weight757.11 g/mol
Exact Mass756.42
IUPAC Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc(C(C)(C)O)c(F)c4)c3n1)C2
InChIInChI=1S/C38H61FN6O5Si2/c1-37(2,3)50-36(46)44-28-12-13-29(44)19-26(18-28)32-21-33(43(24-48-14-16-51(6,7)8)25-49-15-17-52(9,10)11)45-35(42-32)30(23-41-45)27-20-31(39)34(40-22-27)38(4,5)47/h20-23,26,28-29,47H,12-19,24-25H2,1-11H3/t26?,28-,29+
InChIKeyBDFCIDZWCQESFC-CSDGHANUSA-N
XLogP8.23
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.11
LogP ≤ 58.23
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67294494) is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc(C(C)(C)O)c(F)c4)c3n1)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BDFCIDZWCQESFC-CSDGHANUSA-N. The full InChI is InChI=1S/C38H61FN6O5Si2/c1-37(2,3)50-36(46)44-28-12-13-29(44)19-26(18-28)32-21-33(43(24-48-14-16-51(6,7)8)25-49-15-17-52(9,10)11)45-35(42-32)30(23-41-45)27-20-31(39)34(40-22-27)38(4,5)47/h20-23,26,28-29,47H,12-19,24-25H2,1-11H3/t26?,28-,29+.
What are the key properties of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 757.11 g/mol, XLogP of 8.23, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67294494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).