4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid

C26H46N4O5Si2 — CID 66583798

IUPAC4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1
InChIInChI=1S/C26H46N4O5Si2/c1-33-26(25(31)32)11-8-21(9-12-26)22-18-24(30-23(28-22)10-13-27-30)29(19-34-14-16-36(2,3)4)20-35-15-17-37(5,6)7/h10,13,18,21H,8-9,11-12,14-17,19-20H2,1-7H3,(H,31,32)
InChIKeyKTQQAYOXHCNQSV-UHFFFAOYSA-N
MW550.85 g/mol
LogP5.29
Rot. Bonds14

About 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid (PubChem CID 66583798) has the molecular formula C26H46N4O5Si2 and a molecular weight of 550.85 g/mol. Its IUPAC name is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid
PubChem CID66583798
Molecular FormulaC26H46N4O5Si2
Molecular Weight550.85 g/mol
Exact Mass550.30
IUPAC Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1
InChIInChI=1S/C26H46N4O5Si2/c1-33-26(25(31)32)11-8-21(9-12-26)22-18-24(30-23(28-22)10-13-27-30)29(19-34-14-16-36(2,3)4)20-35-15-17-37(5,6)7/h10,13,18,21H,8-9,11-12,14-17,19-20H2,1-7H3,(H,31,32)
InChIKeyKTQQAYOXHCNQSV-UHFFFAOYSA-N
XLogP5.29
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 55.29
H-Bond Donors ≤ 51
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 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid (CID 66583798) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid is COC1(C(=O)O)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.
What is the InChIKey of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid?
The InChIKey is KTQQAYOXHCNQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O5Si2/c1-33-26(25(31)32)11-8-21(9-12-26)22-18-24(30-23(28-22)10-13-27-30)29(19-34-14-16-36(2,3)4)20-35-15-17-37(5,6)7/h10,13,18,21H,8-9,11-12,14-17,19-20H2,1-7H3,(H,31,32).
What are the key properties of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid?
4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid has a molecular weight of 550.85 g/mol, XLogP of 5.29, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 66583798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).