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

C37H57BrN6O6Si2 — CID 67294651

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc23)cn1
InChIInChI=1S/C37H57BrN6O6Si2/c1-37(2,3)50-36(46)43-27-12-13-28(43)20-26(19-27)32-31(38)34(42(23-48-15-17-51(5,6)7)24-49-16-18-52(8,9)10)44-33(41-32)29(22-40-44)25-11-14-30(39-21-25)35(45)47-4/h11,14,21-22,26-28H,12-13,15-20,23-24H2,1-10H3
InChIKeyJIKMUYWDHAGMBW-UHFFFAOYSA-N
MW817.97 g/mol
LogP8.42
Rot. Bonds14

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-methoxycarbonyl-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]-6-bromo-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67294651) has the molecular formula C37H57BrN6O6Si2 and a molecular weight of 817.97 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-methoxycarbonyl-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]-6-bromo-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67294651
Molecular FormulaC37H57BrN6O6Si2
Molecular Weight817.97 g/mol
Exact Mass816.31
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc23)cn1
InChIInChI=1S/C37H57BrN6O6Si2/c1-37(2,3)50-36(46)43-27-12-13-28(43)20-26(19-27)32-31(38)34(42(23-48-15-17-51(5,6)7)24-49-16-18-52(8,9)10)44-33(41-32)29(22-40-44)25-11-14-30(39-21-25)35(45)47-4/h11,14,21-22,26-28H,12-13,15-20,23-24H2,1-10H3
InChIKeyJIKMUYWDHAGMBW-UHFFFAOYSA-N
XLogP8.42
TPSA120.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.97
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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]-6-bromo-3-(6-methoxycarbonyl-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]-6-bromo-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67294651) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-methoxycarbonyl-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]-6-bromo-3-(6-methoxycarbonyl-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]-6-bromo-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(Br)c(C4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc23)cn1.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JIKMUYWDHAGMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57BrN6O6Si2/c1-37(2,3)50-36(46)43-27-12-13-28(43)20-26(19-27)32-31(38)34(42(23-48-15-17-51(5,6)7)24-49-16-18-52(8,9)10)44-33(41-32)29(22-40-44)25-11-14-30(39-21-25)35(45)47-4/h11,14,21-22,26-28H,12-13,15-20,23-24H2,1-10H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-methoxycarbonyl-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]-6-bromo-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 817.97 g/mol, XLogP of 8.42, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67294651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).