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

C42H61BrN6O4Si2 — CID 67295190

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C2
InChIInChI=1S/C42H61BrN6O4Si2/c1-42(2,3)53-41(50)48-33-16-13-17-34(48)25-32(24-33)38-37(43)40(47(28-51-20-22-54(4,5)6)29-52-21-23-55(7,8)9)49-39(46-38)35(27-45-49)31-18-19-36(44-26-31)30-14-11-10-12-15-30/h10-12,14-15,18-19,26-27,32-34H,13,16-17,20-25,28-29H2,1-9H3
InChIKeyXWPDSLXFHRVDQX-UHFFFAOYSA-N
MW850.06 g/mol
LogP10.69
Rot. Bonds14

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 67295190) has the molecular formula C42H61BrN6O4Si2 and a molecular weight of 850.06 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID67295190
Molecular FormulaC42H61BrN6O4Si2
Molecular Weight850.06 g/mol
Exact Mass848.35
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C2
InChIInChI=1S/C42H61BrN6O4Si2/c1-42(2,3)53-41(50)48-33-16-13-17-34(48)25-32(24-33)38-37(43)40(47(28-51-20-22-54(4,5)6)29-52-21-23-55(7,8)9)49-39(46-38)35(27-45-49)31-18-19-36(44-26-31)30-14-11-10-12-15-30/h10-12,14-15,18-19,26-27,32-34H,13,16-17,20-25,28-29H2,1-9H3
InChIKeyXWPDSLXFHRVDQX-UHFFFAOYSA-N
XLogP10.69
TPSA94.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.06
LogP ≤ 510.69
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]-6-bromo-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-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 67295190) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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-bromo-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-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C2.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is XWPDSLXFHRVDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61BrN6O4Si2/c1-42(2,3)53-41(50)48-33-16-13-17-34(48)25-32(24-33)38-37(43)40(47(28-51-20-22-54(4,5)6)29-52-21-23-55(7,8)9)49-39(46-38)35(27-45-49)31-18-19-36(44-26-31)30-14-11-10-12-15-30/h10-12,14-15,18-19,26-27,32-34H,13,16-17,20-25,28-29H2,1-9H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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-bromo-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 850.06 g/mol, XLogP of 10.69, 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]-6-bromo-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 67295190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).