3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid

C22H22N6O3 — CID 66584647

IUPAC3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid
SMILESO=C(O)CCNc1cc(N2CCOCC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H22N6O3/c29-21(30)5-6-23-19-12-20(27-7-9-31-10-8-27)26-22-17(14-25-28(19)22)16-11-15-3-1-2-4-18(15)24-13-16/h1-4,11-14,23H,5-10H2,(H,29,30)
InChIKeyLPSVVIWHLDJGLE-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.67
Rot. Bonds6

About 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid

3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid (PubChem CID 66584647) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid
PubChem CID66584647
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid
SMILESO=C(O)CCNc1cc(N2CCOCC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H22N6O3/c29-21(30)5-6-23-19-12-20(27-7-9-31-10-8-27)26-22-17(14-25-28(19)22)16-11-15-3-1-2-4-18(15)24-13-16/h1-4,11-14,23H,5-10H2,(H,29,30)
InChIKeyLPSVVIWHLDJGLE-UHFFFAOYSA-N
XLogP2.67
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid?
The IUPAC name of 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid (CID 66584647) is 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid?
The canonical SMILES for 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid is O=C(O)CCNc1cc(N2CCOCC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid?
The InChIKey is LPSVVIWHLDJGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c29-21(30)5-6-23-19-12-20(27-7-9-31-10-8-27)26-22-17(14-25-28(19)22)16-11-15-3-1-2-4-18(15)24-13-16/h1-4,11-14,23H,5-10H2,(H,29,30).
What are the key properties of 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid?
3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid has a molecular weight of 418.46 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid is sourced from PubChem (CID 66584647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).