8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid

C20H16N8OS — CID 143465268

IUPAC8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid
SMILESCn1cc(-c2cnc3c(Nc4ccc(-n5ccnc5)cc4)nc(C(=O)S)cn23)cn1
InChIInChI=1S/C20H16N8OS/c1-26-10-13(8-23-26)17-9-22-19-18(25-16(20(29)30)11-28(17)19)24-14-2-4-15(5-3-14)27-7-6-21-12-27/h2-12H,1H3,(H,24,25)(H,29,30)
InChIKeyMZBCQLLXWFWZQJ-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.13
Rot. Bonds5

About 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid

8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid (PubChem CID 143465268) has the molecular formula C20H16N8OS and a molecular weight of 416.47 g/mol. Its IUPAC name is 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid.

Molecular Properties

Compound Name8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid
PubChem CID143465268
Molecular FormulaC20H16N8OS
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid
SMILESCn1cc(-c2cnc3c(Nc4ccc(-n5ccnc5)cc4)nc(C(=O)S)cn23)cn1
InChIInChI=1S/C20H16N8OS/c1-26-10-13(8-23-26)17-9-22-19-18(25-16(20(29)30)11-28(17)19)24-14-2-4-15(5-3-14)27-7-6-21-12-27/h2-12H,1H3,(H,24,25)(H,29,30)
InChIKeyMZBCQLLXWFWZQJ-UHFFFAOYSA-N
XLogP3.13
TPSA94.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carboxamide;N-(4-imidazol-1-ylphenyl)-6-[1-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrazin-8-amine
CID 159111117
8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbonitrile;8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carboxamide;N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyrazin-8-amine;N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-amine;3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-amine
CID 159996879
benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]-N-methylcarbamate;N-(4-imidazol-1-ylphenyl)-6-[2-(methylamino)ethyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
CID 160752128
N-(4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
CID 25192302
3-(1-methylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 16666225
N-(4-imidazol-1-ylphenyl)-5-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59023138
N-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
CID 117078494
3-(1-methylpyrazol-4-yl)-8-methylsulfanylimidazo[1,2-a]pyrazine-6-carboxamide
CID 143461208
3-(1-methylpyrazol-4-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyrazin-8-amine
CID 143803554
3-(1-methylpyrazol-4-yl)-N-[4-(4H-pyrimidin-1-yl)phenyl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-amine
CID 143461145
4-[3-(1-methylpyrazol-4-yl)-8-[(3-methyl-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-6-yl]butanamide
CID 58364896
N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727

Frequently Asked Questions

What is the IUPAC name of 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid?
The IUPAC name of 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid (CID 143465268) is 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid.
What is the SMILES notation for 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid?
The canonical SMILES for 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid is Cn1cc(-c2cnc3c(Nc4ccc(-n5ccnc5)cc4)nc(C(=O)S)cn23)cn1.
What is the InChIKey of 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid?
The InChIKey is MZBCQLLXWFWZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8OS/c1-26-10-13(8-23-26)17-9-22-19-18(25-16(20(29)30)11-28(17)19)24-14-2-4-15(5-3-14)27-7-6-21-12-27/h2-12H,1H3,(H,24,25)(H,29,30).
What are the key properties of 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid?
8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid has a molecular weight of 416.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid is sourced from PubChem (CID 143465268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).