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

C22H21BrN6O4S — CID 58173484

IUPAC5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CCC1C(=O)O
InChIInChI=1S/C22H21BrN6O4S/c1-34(32,33)28-11-13(6-7-17(28)22(30)31)19-18(23)20(24)29-21(27-19)15(10-26-29)14-8-12-4-2-3-5-16(12)25-9-14/h2-5,8-10,13,17H,6-7,11,24H2,1H3,(H,30,31)
InChIKeyQBUMJRHOGPTRJD-UHFFFAOYSA-N
MW545.42 g/mol
LogP2.88
Rot. Bonds4

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

5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid (PubChem CID 58173484) has the molecular formula C22H21BrN6O4S and a molecular weight of 545.42 g/mol. Its IUPAC name is 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid
PubChem CID58173484
Molecular FormulaC22H21BrN6O4S
Molecular Weight545.42 g/mol
Exact Mass544.05
IUPAC Name5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CCC1C(=O)O
InChIInChI=1S/C22H21BrN6O4S/c1-34(32,33)28-11-13(6-7-17(28)22(30)31)19-18(23)20(24)29-21(27-19)15(10-26-29)14-8-12-4-2-3-5-16(12)25-9-14/h2-5,8-10,13,17H,6-7,11,24H2,1H3,(H,30,31)
InChIKeyQBUMJRHOGPTRJD-UHFFFAOYSA-N
XLogP2.88
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.42
LogP ≤ 52.88
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-methylsulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid (CID 58173484) is 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-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-methylsulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid is CS(=O)(=O)N1CC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CCC1C(=O)O.
What is the InChIKey of 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid?
The InChIKey is QBUMJRHOGPTRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O4S/c1-34(32,33)28-11-13(6-7-17(28)22(30)31)19-18(23)20(24)29-21(27-19)15(10-26-29)14-8-12-4-2-3-5-16(12)25-9-14/h2-5,8-10,13,17H,6-7,11,24H2,1H3,(H,30,31).
What are the key properties of 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid?
5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-methylsulfonylpiperidine-2-carboxylic acid has a molecular weight of 545.42 g/mol, XLogP of 2.88, 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-methylsulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 58173484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).