2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde

C20H36N4O3Si2 — CID 87131393

IUPAC2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(CC=O)nc2ccnn12
InChIInChI=1S/C20H36N4O3Si2/c1-28(2,3)13-11-26-16-23(17-27-12-14-29(4,5)6)20-15-18(8-10-25)22-19-7-9-21-24(19)20/h7,9-10,15H,8,11-14,16-17H2,1-6H3
InChIKeyLKTWURPWUAGAQN-UHFFFAOYSA-N
MW436.71 g/mol
LogP3.90
Rot. Bonds13

About 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde

2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde (PubChem CID 87131393) has the molecular formula C20H36N4O3Si2 and a molecular weight of 436.71 g/mol. Its IUPAC name is 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde
PubChem CID87131393
Molecular FormulaC20H36N4O3Si2
Molecular Weight436.71 g/mol
Exact Mass436.23
IUPAC Name2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(CC=O)nc2ccnn12
InChIInChI=1S/C20H36N4O3Si2/c1-28(2,3)13-11-26-16-23(17-27-12-14-29(4,5)6)20-15-18(8-10-25)22-19-7-9-21-24(19)20/h7,9-10,15H,8,11-14,16-17H2,1-6H3
InChIKeyLKTWURPWUAGAQN-UHFFFAOYSA-N
XLogP3.90
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.71
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde?
The IUPAC name of 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde (CID 87131393) is 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde.
What is the SMILES notation for 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde?
The canonical SMILES for 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(CC=O)nc2ccnn12.
What is the InChIKey of 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde?
The InChIKey is LKTWURPWUAGAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3Si2/c1-28(2,3)13-11-26-16-23(17-27-12-14-29(4,5)6)20-15-18(8-10-25)22-19-7-9-21-24(19)20/h7,9-10,15H,8,11-14,16-17H2,1-6H3.
What are the key properties of 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde?
2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde has a molecular weight of 436.71 g/mol, XLogP of 3.90, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]acetaldehyde is sourced from PubChem (CID 87131393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).