3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C26H45N5O4Si2 — CID 67517432

IUPAC3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CC3CCC(C2)N3C(=O)O)nc2ccnn12
InChIInChI=1S/C26H45N5O4Si2/c1-36(2,3)13-11-34-18-29(19-35-12-14-37(4,5)6)25-17-23(28-24-9-10-27-31(24)25)20-15-21-7-8-22(16-20)30(21)26(32)33/h9-10,17,20-22H,7-8,11-16,18-19H2,1-6H3,(H,32,33)
InChIKeyONGZJXRDDDCGDL-UHFFFAOYSA-N
MW547.85 g/mol
LogP5.55
Rot. Bonds12

About 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 67517432) has the molecular formula C26H45N5O4Si2 and a molecular weight of 547.85 g/mol. Its IUPAC name is 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID67517432
Molecular FormulaC26H45N5O4Si2
Molecular Weight547.85 g/mol
Exact Mass547.30
IUPAC Name3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CC3CCC(C2)N3C(=O)O)nc2ccnn12
InChIInChI=1S/C26H45N5O4Si2/c1-36(2,3)13-11-34-18-29(19-35-12-14-37(4,5)6)25-17-23(28-24-9-10-27-31(24)25)20-15-21-7-8-22(16-20)30(21)26(32)33/h9-10,17,20-22H,7-8,11-16,18-19H2,1-6H3,(H,32,33)
InChIKeyONGZJXRDDDCGDL-UHFFFAOYSA-N
XLogP5.55
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.85
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 67517432) is 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CC3CCC(C2)N3C(=O)O)nc2ccnn12.
What is the InChIKey of 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is ONGZJXRDDDCGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N5O4Si2/c1-36(2,3)13-11-34-18-29(19-35-12-14-37(4,5)6)25-17-23(28-24-9-10-27-31(24)25)20-15-21-7-8-22(16-20)30(21)26(32)33/h9-10,17,20-22H,7-8,11-16,18-19H2,1-6H3,(H,32,33).
What are the key properties of 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 547.85 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 67517432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).