4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid

C33H48FN7O4Si2 — CID 66980318

IUPAC4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(NC2CCN(C(=O)O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C33H48FN7O4Si2/c1-46(2,3)15-13-44-22-40(23-45-14-16-47(4,5)6)31-19-30(37-27-9-11-39(12-10-27)33(42)43)38-32-28(21-36-41(31)32)25-17-24-18-26(34)7-8-29(24)35-20-25/h7-8,17-21,27H,9-16,22-23H2,1-6H3,(H,37,38)(H,42,43)
InChIKeyUSPVHDYONWVYIZ-UHFFFAOYSA-N
MW681.96 g/mol
LogP7.07
Rot. Bonds14

About 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid

4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid (PubChem CID 66980318) has the molecular formula C33H48FN7O4Si2 and a molecular weight of 681.96 g/mol. Its IUPAC name is 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
PubChem CID66980318
Molecular FormulaC33H48FN7O4Si2
Molecular Weight681.96 g/mol
Exact Mass681.33
IUPAC Name4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(NC2CCN(C(=O)O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C33H48FN7O4Si2/c1-46(2,3)15-13-44-22-40(23-45-14-16-47(4,5)6)31-19-30(37-27-9-11-39(12-10-27)33(42)43)38-32-28(21-36-41(31)32)25-17-24-18-26(34)7-8-29(24)35-20-25/h7-8,17-21,27H,9-16,22-23H2,1-6H3,(H,37,38)(H,42,43)
InChIKeyUSPVHDYONWVYIZ-UHFFFAOYSA-N
XLogP7.07
TPSA117.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.96
LogP ≤ 57.07
H-Bond Donors ≤ 52
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]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid (CID 66980318) is 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(NC2CCN(C(=O)O)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.
What is the InChIKey of 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is USPVHDYONWVYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48FN7O4Si2/c1-46(2,3)15-13-44-22-40(23-45-14-16-47(4,5)6)31-19-30(37-27-9-11-39(12-10-27)33(42)43)38-32-28(21-36-41(31)32)25-17-24-18-26(34)7-8-29(24)35-20-25/h7-8,17-21,27H,9-16,22-23H2,1-6H3,(H,37,38)(H,42,43).
What are the key properties of 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid?
4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 681.96 g/mol, XLogP of 7.07, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 66980318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).