4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid

C21H19N5O2 — CID 53003283

IUPAC4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid
SMILESCN(C)c1ccc(-c2nc3cnccn3c2Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H19N5O2/c1-25(2)17-9-5-14(6-10-17)19-20(26-12-11-22-13-18(26)24-19)23-16-7-3-15(4-8-16)21(27)28/h3-13,23H,1-2H3,(H,27,28)
InChIKeyCBWNVULOFGKJEE-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.90
Rot. Bonds5

About 4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid

4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid (PubChem CID 53003283) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid
PubChem CID53003283
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid
SMILESCN(C)c1ccc(-c2nc3cnccn3c2Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H19N5O2/c1-25(2)17-9-5-14(6-10-17)19-20(26-12-11-22-13-18(26)24-19)23-16-7-3-15(4-8-16)21(27)28/h3-13,23H,1-2H3,(H,27,28)
InChIKeyCBWNVULOFGKJEE-UHFFFAOYSA-N
XLogP3.90
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid (CID 53003283) is 4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid is CN(C)c1ccc(-c2nc3cnccn3c2Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid?
The InChIKey is CBWNVULOFGKJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-25(2)17-9-5-14(6-10-17)19-20(26-12-11-22-13-18(26)24-19)23-16-7-3-15(4-8-16)21(27)28/h3-13,23H,1-2H3,(H,27,28).
What are the key properties of 4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid?
4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid has a molecular weight of 373.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]benzoic acid is sourced from PubChem (CID 53003283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).