5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid

C26H21BrN6O3S — CID 58173327

IUPAC5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)N(C(=O)c3cccs3)C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C26H21BrN6O3S/c27-21-22(15-7-8-19(26(35)36)32(13-15)25(34)20-6-3-9-37-20)31-24-17(12-30-33(24)23(21)28)16-10-14-4-1-2-5-18(14)29-11-16/h1-6,9-12,15,19H,7-8,13,28H2,(H,35,36)
InChIKeyFBUGUNGMBMUFEW-UHFFFAOYSA-N
MW577.46 g/mol
LogP4.82
Rot. Bonds4

About 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid

5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid (PubChem CID 58173327) has the molecular formula C26H21BrN6O3S and a molecular weight of 577.46 g/mol. Its IUPAC name is 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
PubChem CID58173327
Molecular FormulaC26H21BrN6O3S
Molecular Weight577.46 g/mol
Exact Mass576.06
IUPAC Name5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)N(C(=O)c3cccs3)C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C26H21BrN6O3S/c27-21-22(15-7-8-19(26(35)36)32(13-15)25(34)20-6-3-9-37-20)31-24-17(12-30-33(24)23(21)28)16-10-14-4-1-2-5-18(14)29-11-16/h1-6,9-12,15,19H,7-8,13,28H2,(H,35,36)
InChIKeyFBUGUNGMBMUFEW-UHFFFAOYSA-N
XLogP4.82
TPSA126.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.46
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid (CID 58173327) is 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid is Nc1c(Br)c(C2CCC(C(=O)O)N(C(=O)c3cccs3)C2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is FBUGUNGMBMUFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN6O3S/c27-21-22(15-7-8-19(26(35)36)32(13-15)25(34)20-6-3-9-37-20)31-24-17(12-30-33(24)23(21)28)16-10-14-4-1-2-5-18(14)29-11-16/h1-6,9-12,15,19H,7-8,13,28H2,(H,35,36).
What are the key properties of 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 577.46 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 58173327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).