tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C46H68N6O5Si2 — CID 67294373

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=C(OCC)c1c(C2CC3CCCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C46H68N6O5Si2/c1-12-56-33(2)41-42(36-27-37-19-16-20-38(28-36)51(37)45(53)57-46(3,4)5)49-43-39(35-21-22-40(47-29-35)34-17-14-13-15-18-34)30-48-52(43)44(41)50(31-54-23-25-58(6,7)8)32-55-24-26-59(9,10)11/h13-15,17-18,21-22,29-30,36-38H,2,12,16,19-20,23-28,31-32H2,1,3-11H3
InChIKeyHJKAPFAEBHZNOH-UHFFFAOYSA-N
MW841.26 g/mol
LogP10.93
Rot. Bonds17

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 67294373) has the molecular formula C46H68N6O5Si2 and a molecular weight of 841.26 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID67294373
Molecular FormulaC46H68N6O5Si2
Molecular Weight841.26 g/mol
Exact Mass840.48
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=C(OCC)c1c(C2CC3CCCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C46H68N6O5Si2/c1-12-56-33(2)41-42(36-27-37-19-16-20-38(28-36)51(37)45(53)57-46(3,4)5)49-43-39(35-21-22-40(47-29-35)34-17-14-13-15-18-34)30-48-52(43)44(41)50(31-54-23-25-58(6,7)8)32-55-24-26-59(9,10)11/h13-15,17-18,21-22,29-30,36-38H,2,12,16,19-20,23-28,31-32H2,1,3-11H3
InChIKeyHJKAPFAEBHZNOH-UHFFFAOYSA-N
XLogP10.93
TPSA103.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.26
LogP ≤ 510.93
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 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 67294373) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is C=C(OCC)c1c(C2CC3CCCC(C2)N3C(=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 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is HJKAPFAEBHZNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N6O5Si2/c1-12-56-33(2)41-42(36-27-37-19-16-20-38(28-36)51(37)45(53)57-46(3,4)5)49-43-39(35-21-22-40(47-29-35)34-17-14-13-15-18-34)30-48-52(43)44(41)50(31-54-23-25-58(6,7)8)32-55-24-26-59(9,10)11/h13-15,17-18,21-22,29-30,36-38H,2,12,16,19-20,23-28,31-32H2,1,3-11H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 841.26 g/mol, XLogP of 10.93, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 67294373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).