tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate

C37H56FN7O4Si2 — CID 66980260

IUPACtert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccc(F)cc5c4)c3n2)CC1
InChIInChI=1S/C37H56FN7O4Si2/c1-37(2,3)49-36(46)43-14-12-30(13-15-43)41-33-22-34(44(25-47-16-18-50(4,5)6)26-48-17-19-51(7,8)9)45-35(42-33)31(24-40-45)28-20-27-21-29(38)10-11-32(27)39-23-28/h10-11,20-24,30H,12-19,25-26H2,1-9H3,(H,41,42)
InChIKeyXEDUGTLVSNSLRZ-UHFFFAOYSA-N
MW738.07 g/mol
LogP8.33
Rot. Bonds14

About tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate (PubChem CID 66980260) has the molecular formula C37H56FN7O4Si2 and a molecular weight of 738.07 g/mol. Its IUPAC name is tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate
PubChem CID66980260
Molecular FormulaC37H56FN7O4Si2
Molecular Weight738.07 g/mol
Exact Mass737.39
IUPAC Nametert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccc(F)cc5c4)c3n2)CC1
InChIInChI=1S/C37H56FN7O4Si2/c1-37(2,3)49-36(46)43-14-12-30(13-15-43)41-33-22-34(44(25-47-16-18-50(4,5)6)26-48-17-19-51(7,8)9)45-35(42-33)31(24-40-45)28-20-27-21-29(38)10-11-32(27)39-23-28/h10-11,20-24,30H,12-19,25-26H2,1-9H3,(H,41,42)
InChIKeyXEDUGTLVSNSLRZ-UHFFFAOYSA-N
XLogP8.33
TPSA106.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.07
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate (CID 66980260) is tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccc(F)cc5c4)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate?
The InChIKey is XEDUGTLVSNSLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56FN7O4Si2/c1-37(2,3)49-36(46)43-14-12-30(13-15-43)41-33-22-34(44(25-47-16-18-50(4,5)6)26-48-17-19-51(7,8)9)45-35(42-33)31(24-40-45)28-20-27-21-29(38)10-11-32(27)39-23-28/h10-11,20-24,30H,12-19,25-26H2,1-9H3,(H,41,42).
What are the key properties of tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate has a molecular weight of 738.07 g/mol, XLogP of 8.33, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66980260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).