2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid

C26H21N7O3 — CID 86345899

IUPAC2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2cnc(N3CCOCC3)c3nc(C#Cc4ccc5ccccc5n4)cn23)cn1
InChIInChI=1S/C26H21N7O3/c34-24(35)17-32-15-19(13-28-32)23-14-27-25(31-9-11-36-12-10-31)26-30-21(16-33(23)26)8-7-20-6-5-18-3-1-2-4-22(18)29-20/h1-6,13-16H,9-12,17H2,(H,34,35)
InChIKeyZFJXESJREWFSDG-UHFFFAOYSA-N
MW479.50 g/mol
LogP2.46
Rot. Bonds4

About 2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid

2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid (PubChem CID 86345899) has the molecular formula C26H21N7O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid
PubChem CID86345899
Molecular FormulaC26H21N7O3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2cnc(N3CCOCC3)c3nc(C#Cc4ccc5ccccc5n4)cn23)cn1
InChIInChI=1S/C26H21N7O3/c34-24(35)17-32-15-19(13-28-32)23-14-27-25(31-9-11-36-12-10-31)26-30-21(16-33(23)26)8-7-20-6-5-18-3-1-2-4-22(18)29-20/h1-6,13-16H,9-12,17H2,(H,34,35)
InChIKeyZFJXESJREWFSDG-UHFFFAOYSA-N
XLogP2.46
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid (CID 86345899) is 2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(-c2cnc(N3CCOCC3)c3nc(C#Cc4ccc5ccccc5n4)cn23)cn1.
What is the InChIKey of 2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid?
The InChIKey is ZFJXESJREWFSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O3/c34-24(35)17-32-15-19(13-28-32)23-14-27-25(31-9-11-36-12-10-31)26-30-21(16-33(23)26)8-7-20-6-5-18-3-1-2-4-22(18)29-20/h1-6,13-16H,9-12,17H2,(H,34,35).
What are the key properties of 2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid?
2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid has a molecular weight of 479.50 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 86345899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).