tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C37H58FN5O5Si2 — CID 67294819

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(CO)c(F)c4)c3n1)C2
InChIInChI=1S/C37H58FN5O5Si2/c1-37(2,3)48-36(45)42-29-12-13-30(42)19-28(18-29)33-21-34(41(24-46-14-16-49(4,5)6)25-47-15-17-50(7,8)9)43-35(40-33)31(22-39-43)26-10-11-27(23-44)32(38)20-26/h10-11,20-22,28-30,44H,12-19,23-25H2,1-9H3
InChIKeyJBAQEJFDNGRETQ-UHFFFAOYSA-N
MW728.07 g/mol
LogP8.10
Rot. Bonds14

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67294819) has the molecular formula C37H58FN5O5Si2 and a molecular weight of 728.07 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67294819
Molecular FormulaC37H58FN5O5Si2
Molecular Weight728.07 g/mol
Exact Mass727.40
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(CO)c(F)c4)c3n1)C2
InChIInChI=1S/C37H58FN5O5Si2/c1-37(2,3)48-36(45)42-29-12-13-30(42)19-28(18-29)33-21-34(41(24-46-14-16-49(4,5)6)25-47-15-17-50(7,8)9)43-35(40-33)31(22-39-43)26-10-11-27(23-44)32(38)20-26/h10-11,20-22,28-30,44H,12-19,23-25H2,1-9H3
InChIKeyJBAQEJFDNGRETQ-UHFFFAOYSA-N
XLogP8.10
TPSA101.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.07
LogP ≤ 58.10
H-Bond Donors ≤ 51
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'}

Analyze tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67294819) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(CO)c(F)c4)c3n1)C2.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JBAQEJFDNGRETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58FN5O5Si2/c1-37(2,3)48-36(45)42-29-12-13-30(42)19-28(18-29)33-21-34(41(24-46-14-16-49(4,5)6)25-47-15-17-50(7,8)9)43-35(40-33)31(22-39-43)26-10-11-27(23-44)32(38)20-26/h10-11,20-22,28-30,44H,12-19,23-25H2,1-9H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 728.07 g/mol, XLogP of 8.10, 14 rotatable bonds, 1 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]-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67294819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).