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

C24H23BrN6O4 — CID 58173412

IUPAC5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid
SMILESCOCC(=O)N1CC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CCC1C(=O)O
InChIInChI=1S/C24H23BrN6O4/c1-35-12-19(32)30-11-14(6-7-18(30)24(33)34)21-20(25)22(26)31-23(29-21)16(10-28-31)15-8-13-4-2-3-5-17(13)27-9-15/h2-5,8-10,14,18H,6-7,11-12,26H2,1H3,(H,33,34)
InChIKeyVWTVMXCVGLUDNS-UHFFFAOYSA-N
MW539.39 g/mol
LogP3.09
Rot. Bonds5

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

5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid (PubChem CID 58173412) has the molecular formula C24H23BrN6O4 and a molecular weight of 539.39 g/mol. Its IUPAC name is 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid
PubChem CID58173412
Molecular FormulaC24H23BrN6O4
Molecular Weight539.39 g/mol
Exact Mass538.10
IUPAC Name5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid
SMILESCOCC(=O)N1CC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CCC1C(=O)O
InChIInChI=1S/C24H23BrN6O4/c1-35-12-19(32)30-11-14(6-7-18(30)24(33)34)21-20(25)22(26)31-23(29-21)16(10-28-31)15-8-13-4-2-3-5-17(13)27-9-15/h2-5,8-10,14,18H,6-7,11-12,26H2,1H3,(H,33,34)
InChIKeyVWTVMXCVGLUDNS-UHFFFAOYSA-N
XLogP3.09
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.39
LogP ≤ 53.09
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-(2-methoxyacetyl)piperidine-2-carboxylic acid?
The IUPAC name of 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid (CID 58173412) is 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyacetyl)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-(2-methoxyacetyl)piperidine-2-carboxylic acid?
The canonical SMILES for 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid is COCC(=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-(2-methoxyacetyl)piperidine-2-carboxylic acid?
The InChIKey is VWTVMXCVGLUDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6O4/c1-35-12-19(32)30-11-14(6-7-18(30)24(33)34)21-20(25)22(26)31-23(29-21)16(10-28-31)15-8-13-4-2-3-5-17(13)27-9-15/h2-5,8-10,14,18H,6-7,11-12,26H2,1H3,(H,33,34).
What are the key properties of 5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid?
5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid has a molecular weight of 539.39 g/mol, XLogP of 3.09, 5 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-(2-methoxyacetyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 58173412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).