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

C28H50N4O6Si2 — CID 66584872

IUPAC4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
SMILESCOCCOC1(C(=O)O)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1
InChIInChI=1S/C28H50N4O6Si2/c1-35-14-15-38-28(27(33)34)11-8-23(9-12-28)24-20-26(32-25(30-24)10-13-29-32)31(21-36-16-18-39(2,3)4)22-37-17-19-40(5,6)7/h10,13,20,23H,8-9,11-12,14-19,21-22H2,1-7H3,(H,33,34)
InChIKeyXJACHJYIXHUQBC-UHFFFAOYSA-N
MW594.90 g/mol
LogP5.30
Rot. Bonds17

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

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid (PubChem CID 66584872) has the molecular formula C28H50N4O6Si2 and a molecular weight of 594.90 g/mol. Its IUPAC name is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
PubChem CID66584872
Molecular FormulaC28H50N4O6Si2
Molecular Weight594.90 g/mol
Exact Mass594.33
IUPAC Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
SMILESCOCCOC1(C(=O)O)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1
InChIInChI=1S/C28H50N4O6Si2/c1-35-14-15-38-28(27(33)34)11-8-23(9-12-28)24-20-26(32-25(30-24)10-13-29-32)31(21-36-16-18-39(2,3)4)22-37-17-19-40(5,6)7/h10,13,20,23H,8-9,11-12,14-19,21-22H2,1-7H3,(H,33,34)
InChIKeyXJACHJYIXHUQBC-UHFFFAOYSA-N
XLogP5.30
TPSA107.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.90
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid (CID 66584872) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid is COCCOC1(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-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The InChIKey is XJACHJYIXHUQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N4O6Si2/c1-35-14-15-38-28(27(33)34)11-8-23(9-12-28)24-20-26(32-25(30-24)10-13-29-32)31(21-36-16-18-39(2,3)4)22-37-17-19-40(5,6)7/h10,13,20,23H,8-9,11-12,14-19,21-22H2,1-7H3,(H,33,34).
What are the key properties of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 594.90 g/mol, XLogP of 5.30, 17 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-methoxyethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66584872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).