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

C38H60N6O5Si2 — CID 67294850

IUPACtert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-hydroxycyclopropyl)-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(-c4ccc(C5(O)CC5)nc4)c3n1)C2
InChIInChI=1S/C38H60N6O5Si2/c1-37(2,3)49-36(45)43-29-11-12-30(43)21-28(20-29)32-22-34(42(25-47-16-18-50(4,5)6)26-48-17-19-51(7,8)9)44-35(41-32)31(24-40-44)27-10-13-33(39-23-27)38(46)14-15-38/h10,13,22-24,28-30,46H,11-12,14-21,25-26H2,1-9H3/t28?,29-,30+
InChIKeyWMLUKFXHTHPOJZ-YFZCWHDRSA-N
MW737.11 g/mol
LogP7.85
Rot. Bonds14

About tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-hydroxycyclopropyl)-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-[6-(1-hydroxycyclopropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67294850) has the molecular formula C38H60N6O5Si2 and a molecular weight of 737.11 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-hydroxycyclopropyl)-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-[6-(1-hydroxycyclopropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67294850
Molecular FormulaC38H60N6O5Si2
Molecular Weight737.11 g/mol
Exact Mass736.42
IUPAC Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-hydroxycyclopropyl)-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(-c4ccc(C5(O)CC5)nc4)c3n1)C2
InChIInChI=1S/C38H60N6O5Si2/c1-37(2,3)49-36(45)43-29-11-12-30(43)21-28(20-29)32-22-34(42(25-47-16-18-50(4,5)6)26-48-17-19-51(7,8)9)44-35(41-32)31(24-40-44)27-10-13-33(39-23-27)38(46)14-15-38/h10,13,22-24,28-30,46H,11-12,14-21,25-26H2,1-9H3/t28?,29-,30+
InChIKeyWMLUKFXHTHPOJZ-YFZCWHDRSA-N
XLogP7.85
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.11
LogP ≤ 57.85
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-[6-(1-hydroxycyclopropyl)-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-[6-(1-hydroxycyclopropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67294850) is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-hydroxycyclopropyl)-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-[6-(1-hydroxycyclopropyl)-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-[6-(1-hydroxycyclopropyl)-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(-c4ccc(C5(O)CC5)nc4)c3n1)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-hydroxycyclopropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WMLUKFXHTHPOJZ-YFZCWHDRSA-N. The full InChI is InChI=1S/C38H60N6O5Si2/c1-37(2,3)49-36(45)43-29-11-12-30(43)21-28(20-29)32-22-34(42(25-47-16-18-50(4,5)6)26-48-17-19-51(7,8)9)44-35(41-32)31(24-40-44)27-10-13-33(39-23-27)38(46)14-15-38/h10,13,22-24,28-30,46H,11-12,14-21,25-26H2,1-9H3/t28?,29-,30+.
What are the key properties of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-hydroxycyclopropyl)-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-[6-(1-hydroxycyclopropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 737.11 g/mol, XLogP of 7.85, 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-[6-(1-hydroxycyclopropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67294850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).