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

C29H49FN4O4Si2 — CID 67494474

IUPACethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1(F)CC12CCC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n1)CC2
InChIInChI=1S/C29H49FN4O4Si2/c1-8-38-27(35)29(30)20-28(29)12-9-23(10-13-28)24-19-26(34-25(32-24)11-14-31-34)33(21-36-15-17-39(2,3)4)22-37-16-18-40(5,6)7/h11,14,19,23H,8-10,12-13,15-18,20-22H2,1-7H3
InChIKeyQPKLEOXKYQESTH-UHFFFAOYSA-N
MW592.91 g/mol
LogP6.48
Rot. Bonds14

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

ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate (PubChem CID 67494474) has the molecular formula C29H49FN4O4Si2 and a molecular weight of 592.91 g/mol. Its IUPAC name is ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
PubChem CID67494474
Molecular FormulaC29H49FN4O4Si2
Molecular Weight592.91 g/mol
Exact Mass592.33
IUPAC Nameethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1(F)CC12CCC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n1)CC2
InChIInChI=1S/C29H49FN4O4Si2/c1-8-38-27(35)29(30)20-28(29)12-9-23(10-13-28)24-19-26(34-25(32-24)11-14-31-34)33(21-36-15-17-39(2,3)4)22-37-16-18-40(5,6)7/h11,14,19,23H,8-10,12-13,15-18,20-22H2,1-7H3
InChIKeyQPKLEOXKYQESTH-UHFFFAOYSA-N
XLogP6.48
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.91
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate (CID 67494474) is ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate is CCOC(=O)C1(F)CC12CCC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n1)CC2.
What is the InChIKey of ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate?
The InChIKey is QPKLEOXKYQESTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49FN4O4Si2/c1-8-38-27(35)29(30)20-28(29)12-9-23(10-13-28)24-19-26(34-25(32-24)11-14-31-34)33(21-36-15-17-39(2,3)4)22-37-16-18-40(5,6)7/h11,14,19,23H,8-10,12-13,15-18,20-22H2,1-7H3.
What are the key properties of ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate?
ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate has a molecular weight of 592.91 g/mol, XLogP of 6.48, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 67494474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).