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

C38H57BrN6O5Si2 — CID 67294424

IUPACtert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(C#CCO)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C2
InChIInChI=1S/C38H57BrN6O5Si2/c1-38(2,3)50-37(47)44-30-14-15-31(44)22-28(21-30)34-33(39)36(43(25-48-17-19-51(4,5)6)26-49-18-20-52(7,8)9)45-35(42-34)32(24-41-45)27-12-13-29(40-23-27)11-10-16-46/h12-13,23-24,28,30-31,46H,14-22,25-26H2,1-9H3/t28?,30-,31+
InChIKeyPOYUNWVIGMIEQG-SFZPQLNJSA-N
MW813.99 g/mol
LogP7.97
Rot. Bonds13

About tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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 67294424) has the molecular formula C38H57BrN6O5Si2 and a molecular weight of 813.99 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67294424
Molecular FormulaC38H57BrN6O5Si2
Molecular Weight813.99 g/mol
Exact Mass812.31
IUPAC Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(C#CCO)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C2
InChIInChI=1S/C38H57BrN6O5Si2/c1-38(2,3)50-37(47)44-30-14-15-31(44)22-28(21-30)34-33(39)36(43(25-48-17-19-51(4,5)6)26-49-18-20-52(7,8)9)45-35(42-34)32(24-41-45)27-12-13-29(40-23-27)11-10-16-46/h12-13,23-24,28,30-31,46H,14-22,25-26H2,1-9H3/t28?,30-,31+
InChIKeyPOYUNWVIGMIEQG-SFZPQLNJSA-N
XLogP7.97
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.99
LogP ≤ 57.97
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-[6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67294424) is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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)N1[C@@H]2CC[C@H]1CC(c1nc3c(-c4ccc(C#CCO)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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 POYUNWVIGMIEQG-SFZPQLNJSA-N. The full InChI is InChI=1S/C38H57BrN6O5Si2/c1-38(2,3)50-37(47)44-30-14-15-31(44)22-28(21-30)34-33(39)36(43(25-48-17-19-51(4,5)6)26-49-18-20-52(7,8)9)45-35(42-34)32(24-41-45)27-12-13-29(40-23-27)11-10-16-46/h12-13,23-24,28,30-31,46H,14-22,25-26H2,1-9H3/t28?,30-,31+.
What are the key properties of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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 813.99 g/mol, XLogP of 7.97, 13 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]-6-bromo-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 67294424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).