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

C37H55BrFN7O4Si2 — CID 66980176

IUPACtert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C37H55BrFN7O4Si2/c1-37(2,3)50-36(47)44-14-12-29(13-15-44)42-33-32(38)35(45(24-48-16-18-51(4,5)6)25-49-17-19-52(7,8)9)46-34(43-33)30(23-41-46)27-20-26-21-28(39)10-11-31(26)40-22-27/h10-11,20-23,29H,12-19,24-25H2,1-9H3,(H,42,43)
InChIKeyOYJODBWAXJXRPI-UHFFFAOYSA-N
MW816.97 g/mol
LogP9.09
Rot. Bonds14

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

tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate (PubChem CID 66980176) has the molecular formula C37H55BrFN7O4Si2 and a molecular weight of 816.97 g/mol. Its IUPAC name is tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate
PubChem CID66980176
Molecular FormulaC37H55BrFN7O4Si2
Molecular Weight816.97 g/mol
Exact Mass815.30
IUPAC Nametert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C37H55BrFN7O4Si2/c1-37(2,3)50-36(47)44-14-12-29(13-15-44)42-33-32(38)35(45(24-48-16-18-51(4,5)6)25-49-17-19-52(7,8)9)46-34(43-33)30(23-41-46)27-20-26-21-28(39)10-11-31(26)40-22-27/h10-11,20-23,29H,12-19,24-25H2,1-9H3,(H,42,43)
InChIKeyOYJODBWAXJXRPI-UHFFFAOYSA-N
XLogP9.09
TPSA106.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.97
LogP ≤ 59.09
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]-6-bromo-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]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate (CID 66980176) is tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-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]-6-bromo-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]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.
What is the InChIKey of tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate?
The InChIKey is OYJODBWAXJXRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55BrFN7O4Si2/c1-37(2,3)50-36(47)44-14-12-29(13-15-44)42-33-32(38)35(45(24-48-16-18-51(4,5)6)25-49-17-19-52(7,8)9)46-34(43-33)30(23-41-46)27-20-26-21-28(39)10-11-31(26)40-22-27/h10-11,20-23,29H,12-19,24-25H2,1-9H3,(H,42,43).
What are the key properties of tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate has a molecular weight of 816.97 g/mol, XLogP of 9.09, 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]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66980176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).