2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid

C37H55N5O4Si2 — CID 66745142

IUPAC2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid
SMILESCCC(C(=O)O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CC1
InChIInChI=1S/C37H55N5O4Si2/c1-8-31(37(43)44)27-13-15-28(16-14-27)34-22-35(41(25-45-17-19-47(2,3)4)26-46-18-20-48(5,6)7)42-36(40-34)32(24-39-42)30-21-29-11-9-10-12-33(29)38-23-30/h9-12,21-24,27-28,31H,8,13-20,25-26H2,1-7H3,(H,43,44)
InChIKeyNJYKUUOSEYGAAQ-UHFFFAOYSA-N
MW690.05 g/mol
LogP8.76
Rot. Bonds16

About 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid

2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid (PubChem CID 66745142) has the molecular formula C37H55N5O4Si2 and a molecular weight of 690.05 g/mol. Its IUPAC name is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid
PubChem CID66745142
Molecular FormulaC37H55N5O4Si2
Molecular Weight690.05 g/mol
Exact Mass689.38
IUPAC Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid
SMILESCCC(C(=O)O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CC1
InChIInChI=1S/C37H55N5O4Si2/c1-8-31(37(43)44)27-13-15-28(16-14-27)34-22-35(41(25-45-17-19-47(2,3)4)26-46-18-20-48(5,6)7)42-36(40-34)32(24-39-42)30-21-29-11-9-10-12-33(29)38-23-30/h9-12,21-24,27-28,31H,8,13-20,25-26H2,1-7H3,(H,43,44)
InChIKeyNJYKUUOSEYGAAQ-UHFFFAOYSA-N
XLogP8.76
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.05
LogP ≤ 58.76
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 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid?
The IUPAC name of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid (CID 66745142) is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid.
What is the SMILES notation for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid?
The canonical SMILES for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid is CCC(C(=O)O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CC1.
What is the InChIKey of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid?
The InChIKey is NJYKUUOSEYGAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N5O4Si2/c1-8-31(37(43)44)27-13-15-28(16-14-27)34-22-35(41(25-45-17-19-47(2,3)4)26-46-18-20-48(5,6)7)42-36(40-34)32(24-39-42)30-21-29-11-9-10-12-33(29)38-23-30/h9-12,21-24,27-28,31H,8,13-20,25-26H2,1-7H3,(H,43,44).
What are the key properties of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid?
2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid has a molecular weight of 690.05 g/mol, XLogP of 8.76, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]butanoic acid is sourced from PubChem (CID 66745142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).