6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid

C27H45FN4O4Si2 — CID 123368983

IUPAC6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC3(CC2)CC3(F)C(=O)O)nc2ccnn12
InChIInChI=1S/C27H45FN4O4Si2/c1-37(2,3)15-13-35-19-31(20-36-14-16-38(4,5)6)24-17-22(30-23-9-12-29-32(23)24)21-7-10-26(11-8-21)18-27(26,28)25(33)34/h9,12,17,21H,7-8,10-11,13-16,18-20H2,1-6H3,(H,33,34)
InChIKeySGGQBUYQKMXNAH-UHFFFAOYSA-N
MW564.85 g/mol
LogP6.00
Rot. Bonds13

About 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid

6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid (PubChem CID 123368983) has the molecular formula C27H45FN4O4Si2 and a molecular weight of 564.85 g/mol. Its IUPAC name is 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid
PubChem CID123368983
Molecular FormulaC27H45FN4O4Si2
Molecular Weight564.85 g/mol
Exact Mass564.30
IUPAC Name6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC3(CC2)CC3(F)C(=O)O)nc2ccnn12
InChIInChI=1S/C27H45FN4O4Si2/c1-37(2,3)15-13-35-19-31(20-36-14-16-38(4,5)6)24-17-22(30-23-9-12-29-32(23)24)21-7-10-26(11-8-21)18-27(26,28)25(33)34/h9,12,17,21H,7-8,10-11,13-16,18-20H2,1-6H3,(H,33,34)
InChIKeySGGQBUYQKMXNAH-UHFFFAOYSA-N
XLogP6.00
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 56.00
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 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid (CID 123368983) is 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC3(CC2)CC3(F)C(=O)O)nc2ccnn12.
What is the InChIKey of 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid?
The InChIKey is SGGQBUYQKMXNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45FN4O4Si2/c1-37(2,3)15-13-35-19-31(20-36-14-16-38(4,5)6)24-17-22(30-23-9-12-29-32(23)24)21-7-10-26(11-8-21)18-27(26,28)25(33)34/h9,12,17,21H,7-8,10-11,13-16,18-20H2,1-6H3,(H,33,34).
What are the key properties of 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid?
6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid has a molecular weight of 564.85 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 123368983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).