4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid

C22H23N5O2 — CID 118723893

IUPAC4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCN1CCN(c2ccc(-c3cnc(N)c(-c4ccc(C(=O)O)cc4)n3)cc2)CC1
InChIInChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)18-8-6-15(7-9-18)19-14-24-21(23)20(25-19)16-2-4-17(5-3-16)22(28)29/h2-9,14H,10-13H2,1H3,(H2,23,24)(H,28,29)
InChIKeyBFNGMSVLFMWNFD-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.84
Rot. Bonds4

About 4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid

4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid (PubChem CID 118723893) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid
PubChem CID118723893
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCN1CCN(c2ccc(-c3cnc(N)c(-c4ccc(C(=O)O)cc4)n3)cc2)CC1
InChIInChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)18-8-6-15(7-9-18)19-14-24-21(23)20(25-19)16-2-4-17(5-3-16)22(28)29/h2-9,14H,10-13H2,1H3,(H2,23,24)(H,28,29)
InChIKeyBFNGMSVLFMWNFD-UHFFFAOYSA-N
XLogP2.84
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49849008
3-Methyl-4-[4-[1-(3-methylpyrazin-2-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 57387540
4-[4-[8-[(3-Methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 57387542
4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic Acid
CID 10593093
2-((2S,5R)-2,5-dimethyl-1-(quinoxalin-2-yl)piperazine-4-carboxamido)benzoic acid
CID 16048768
2-(1-(Quinoxalin-2-yl)piperazine-4-carboxamido)benzoic acid
CID 16048770
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
5-[2-(Dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942338
4-(3-(Cyclohexylmethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-5-yl)benzoic acid
CID 57403086
4-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836430
3-Fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978640
4-(5-Imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978744

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid (CID 118723893) is 4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid is CN1CCN(c2ccc(-c3cnc(N)c(-c4ccc(C(=O)O)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid?
The InChIKey is BFNGMSVLFMWNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)18-8-6-15(7-9-18)19-14-24-21(23)20(25-19)16-2-4-17(5-3-16)22(28)29/h2-9,14H,10-13H2,1H3,(H2,23,24)(H,28,29).
What are the key properties of 4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid?
4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid has a molecular weight of 389.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 118723893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).