3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid

C23H21N5O3 — CID 126472303

IUPAC3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)c1
InChIInChI=1S/C23H21N5O3/c29-23(30)17-3-1-2-16(14-17)20-15-25-21(22-24-8-9-28(20)22)26-18-4-6-19(7-5-18)27-10-12-31-13-11-27/h1-9,14-15H,10-13H2,(H,25,26)(H,29,30)
InChIKeyTXJYAOYRRDBJCM-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.67
Rot. Bonds5

About 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid

3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid (PubChem CID 126472303) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid
PubChem CID126472303
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)c1
InChIInChI=1S/C23H21N5O3/c29-23(30)17-3-1-2-16(14-17)20-15-25-21(22-24-8-9-28(20)22)26-18-4-6-19(7-5-18)27-10-12-31-13-11-27/h1-9,14-15H,10-13H2,(H,25,26)(H,29,30)
InChIKeyTXJYAOYRRDBJCM-UHFFFAOYSA-N
XLogP3.67
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid?
The IUPAC name of 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid (CID 126472303) is 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid.
What is the SMILES notation for 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid?
The canonical SMILES for 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid is O=C(O)c1cccc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)c1.
What is the InChIKey of 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid?
The InChIKey is TXJYAOYRRDBJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c29-23(30)17-3-1-2-16(14-17)20-15-25-21(22-24-8-9-28(20)22)26-18-4-6-19(7-5-18)27-10-12-31-13-11-27/h1-9,14-15H,10-13H2,(H,25,26)(H,29,30).
What are the key properties of 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid?
3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid has a molecular weight of 415.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzoic acid is sourced from PubChem (CID 126472303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).