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

C38H64N6O4Si2Sn — CID 71115645

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-trimethylstannyl-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([Sn](C)(C)C)nc4)c3n1)C2
InChIInChI=1S/C35H55N6O4Si2.3CH3.Sn/c1-35(2,3)45-34(42)40-28-12-13-29(40)20-27(19-28)31-21-32(41-33(38-31)30(23-37-41)26-11-10-14-36-22-26)39(24-43-15-17-46(4,5)6)25-44-16-18-47(7,8)9;;;;/h10-11,21-23,27-29H,12-13,15-20,24-25H2,1-9H3;3*1H3;
InChIKeyFLUAQJAHLVPZKJ-UHFFFAOYSA-N
MW843.85 g/mol
LogP8.41
Rot. Bonds14

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-trimethylstannyl-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-trimethylstannyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71115645) has the molecular formula C38H64N6O4Si2Sn and a molecular weight of 843.85 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-trimethylstannyl-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-trimethylstannyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID71115645
Molecular FormulaC38H64N6O4Si2Sn
Molecular Weight843.85 g/mol
Exact Mass844.35
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-trimethylstannyl-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([Sn](C)(C)C)nc4)c3n1)C2
InChIInChI=1S/C35H55N6O4Si2.3CH3.Sn/c1-35(2,3)45-34(42)40-28-12-13-29(40)20-27(19-28)31-21-32(41-33(38-31)30(23-37-41)26-11-10-14-36-22-26)39(24-43-15-17-46(4,5)6)25-44-16-18-47(7,8)9;;;;/h10-11,21-23,27-29H,12-13,15-20,24-25H2,1-9H3;3*1H3;
InChIKeyFLUAQJAHLVPZKJ-UHFFFAOYSA-N
XLogP8.41
TPSA94.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.85
LogP ≤ 58.41
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-trimethylstannyl-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-trimethylstannyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71115645) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-trimethylstannyl-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-trimethylstannyl-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-trimethylstannyl-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([Sn](C)(C)C)nc4)c3n1)C2.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-trimethylstannyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FLUAQJAHLVPZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N6O4Si2.3CH3.Sn/c1-35(2,3)45-34(42)40-28-12-13-29(40)20-27(19-28)31-21-32(41-33(38-31)30(23-37-41)26-11-10-14-36-22-26)39(24-43-15-17-46(4,5)6)25-44-16-18-47(7,8)9;;;;/h10-11,21-23,27-29H,12-13,15-20,24-25H2,1-9H3;3*1H3;.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-trimethylstannyl-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-trimethylstannyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 843.85 g/mol, XLogP of 8.41, 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-trimethylstannyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71115645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).