tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C44H64N6O5Si2 — CID 67294449

IUPACtert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESC=C(OCC)c1c(C2CC3CCC2N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C44H64N6O5Si2/c1-12-54-31(2)39-40(35-26-34-19-21-38(35)49(34)43(51)55-44(3,4)5)47-41-36(33-18-20-37(45-27-33)32-16-14-13-15-17-32)28-46-50(41)42(39)48(29-52-22-24-56(6,7)8)30-53-23-25-57(9,10)11/h13-18,20,27-28,34-35,38H,2,12,19,21-26,29-30H2,1,3-11H3
InChIKeyFNLYFGPNCRLLTC-UHFFFAOYSA-N
MW813.21 g/mol
LogP10.15
Rot. Bonds17

About tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 67294449) has the molecular formula C44H64N6O5Si2 and a molecular weight of 813.21 g/mol. Its IUPAC name is tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID67294449
Molecular FormulaC44H64N6O5Si2
Molecular Weight813.21 g/mol
Exact Mass812.45
IUPAC Nametert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESC=C(OCC)c1c(C2CC3CCC2N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C44H64N6O5Si2/c1-12-54-31(2)39-40(35-26-34-19-21-38(35)49(34)43(51)55-44(3,4)5)47-41-36(33-18-20-37(45-27-33)32-16-14-13-15-17-32)28-46-50(41)42(39)48(29-52-22-24-56(6,7)8)30-53-23-25-57(9,10)11/h13-18,20,27-28,34-35,38H,2,12,19,21-26,29-30H2,1,3-11H3
InChIKeyFNLYFGPNCRLLTC-UHFFFAOYSA-N
XLogP10.15
TPSA103.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.21
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 67294449) is tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is C=C(OCC)c1c(C2CC3CCC2N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is FNLYFGPNCRLLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N6O5Si2/c1-12-54-31(2)39-40(35-26-34-19-21-38(35)49(34)43(51)55-44(3,4)5)47-41-36(33-18-20-37(45-27-33)32-16-14-13-15-17-32)28-46-50(41)42(39)48(29-52-22-24-56(6,7)8)30-53-23-25-57(9,10)11/h13-18,20,27-28,34-35,38H,2,12,19,21-26,29-30H2,1,3-11H3.
What are the key properties of tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 813.21 g/mol, XLogP of 10.15, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 67294449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).