4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid

C22H22N4O2 — CID 118723885

IUPAC4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCN1CCN(c2ccc(-c3cncc(-c4ccc(C(=O)O)cc4)n3)cc2)CC1
InChIInChI=1S/C22H22N4O2/c1-25-10-12-26(13-11-25)19-8-6-17(7-9-19)21-15-23-14-20(24-21)16-2-4-18(5-3-16)22(27)28/h2-9,14-15H,10-13H2,1H3,(H,27,28)
InChIKeyPOFXLWUDUVLLAM-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.26
Rot. Bonds4

About 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid

4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid (PubChem CID 118723885) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid
PubChem CID118723885
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCN1CCN(c2ccc(-c3cncc(-c4ccc(C(=O)O)cc4)n3)cc2)CC1
InChIInChI=1S/C22H22N4O2/c1-25-10-12-26(13-11-25)19-8-6-17(7-9-19)21-15-23-14-20(24-21)16-2-4-18(5-3-16)22(27)28/h2-9,14-15H,10-13H2,1H3,(H,27,28)
InChIKeyPOFXLWUDUVLLAM-UHFFFAOYSA-N
XLogP3.26
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid (CID 118723885) is 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid is CN1CCN(c2ccc(-c3cncc(-c4ccc(C(=O)O)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid?
The InChIKey is POFXLWUDUVLLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-25-10-12-26(13-11-25)19-8-6-17(7-9-19)21-15-23-14-20(24-21)16-2-4-18(5-3-16)22(27)28/h2-9,14-15H,10-13H2,1H3,(H,27,28).
What are the key properties of 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid?
4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid has a molecular weight of 374.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 118723885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).