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

C42H62N6O7SSi2 — CID 67294382

IUPACtert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1S(C)(=O)=O)C2
InChIInChI=1S/C42H62N6O7SSi2/c1-42(2,3)55-41(49)47-33-22-32(23-34(47)27-54-26-33)37-38(56(4,50)51)40(46(28-52-18-20-57(5,6)7)29-53-19-21-58(8,9)10)48-39(45-37)35(25-44-48)31-16-17-36(43-24-31)30-14-12-11-13-15-30/h11-17,24-25,32-34H,18-23,26-29H2,1-10H3
InChIKeyCCOPEENFFCYNNF-UHFFFAOYSA-N
MW851.23 g/mol
LogP8.17
Rot. Bonds15

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

tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 67294382) has the molecular formula C42H62N6O7SSi2 and a molecular weight of 851.23 g/mol. Its IUPAC name is tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID67294382
Molecular FormulaC42H62N6O7SSi2
Molecular Weight851.23 g/mol
Exact Mass850.39
IUPAC Nametert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1S(C)(=O)=O)C2
InChIInChI=1S/C42H62N6O7SSi2/c1-42(2,3)55-41(49)47-33-22-32(23-34(47)27-54-26-33)37-38(56(4,50)51)40(46(28-52-18-20-57(5,6)7)29-53-19-21-58(8,9)10)48-39(45-37)35(25-44-48)31-16-17-36(43-24-31)30-14-12-11-13-15-30/h11-17,24-25,32-34H,18-23,26-29H2,1-10H3
InChIKeyCCOPEENFFCYNNF-UHFFFAOYSA-N
XLogP8.17
TPSA137.69 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.23
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 67294382) is tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1S(C)(=O)=O)C2.
What is the InChIKey of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is CCOPEENFFCYNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N6O7SSi2/c1-42(2,3)55-41(49)47-33-22-32(23-34(47)27-54-26-33)37-38(56(4,50)51)40(46(28-52-18-20-57(5,6)7)29-53-19-21-58(8,9)10)48-39(45-37)35(25-44-48)31-16-17-36(43-24-31)30-14-12-11-13-15-30/h11-17,24-25,32-34H,18-23,26-29H2,1-10H3.
What are the key properties of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 851.23 g/mol, XLogP of 8.17, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 67294382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).