6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid

C21H21N5O2 — CID 46944746

IUPAC6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid
SMILESNc1cc(CCCCCC(=O)O)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C21H21N5O2/c22-19-11-16(7-2-1-3-9-20(27)28)25-21-17(13-24-26(19)21)15-10-14-6-4-5-8-18(14)23-12-15/h4-6,8,10-13H,1-3,7,9,22H2,(H,27,28)
InChIKeyKDEPMKVUYWURPX-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.71
Rot. Bonds7

About 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid

6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid (PubChem CID 46944746) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid.

Molecular Properties

Compound Name6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid
PubChem CID46944746
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid
SMILESNc1cc(CCCCCC(=O)O)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C21H21N5O2/c22-19-11-16(7-2-1-3-9-20(27)28)25-21-17(13-24-26(19)21)15-10-14-6-4-5-8-18(14)23-12-15/h4-6,8,10-13H,1-3,7,9,22H2,(H,27,28)
InChIKeyKDEPMKVUYWURPX-UHFFFAOYSA-N
XLogP3.71
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid?
The IUPAC name of 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid (CID 46944746) is 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid.
What is the SMILES notation for 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid?
The canonical SMILES for 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid is Nc1cc(CCCCCC(=O)O)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid?
The InChIKey is KDEPMKVUYWURPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c22-19-11-16(7-2-1-3-9-20(27)28)25-21-17(13-24-26(19)21)15-10-14-6-4-5-8-18(14)23-12-15/h4-6,8,10-13H,1-3,7,9,22H2,(H,27,28).
What are the key properties of 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid?
6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid has a molecular weight of 375.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid is sourced from PubChem (CID 46944746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).