4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid

C22H24N8O2S — CID 91038615

IUPAC4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)N1CCN(c2ccc(Nc3ncc(-c4csc(C(=O)O)n4)n4ncnc34)cc2)CC1
InChIInChI=1S/C22H24N8O2S/c1-14(2)28-7-9-29(10-8-28)16-5-3-15(4-6-16)26-19-20-24-13-25-30(20)18(11-23-19)17-12-33-21(27-17)22(31)32/h3-6,11-14H,7-10H2,1-2H3,(H,23,26)(H,31,32)
InChIKeyQQBNCYMIPCAMDK-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.22
Rot. Bonds6

About 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid

4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid (PubChem CID 91038615) has the molecular formula C22H24N8O2S and a molecular weight of 464.56 g/mol. Its IUPAC name is 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid
PubChem CID91038615
Molecular FormulaC22H24N8O2S
Molecular Weight464.56 g/mol
Exact Mass464.17
IUPAC Name4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)N1CCN(c2ccc(Nc3ncc(-c4csc(C(=O)O)n4)n4ncnc34)cc2)CC1
InChIInChI=1S/C22H24N8O2S/c1-14(2)28-7-9-29(10-8-28)16-5-3-15(4-6-16)26-19-20-24-13-25-30(20)18(11-23-19)17-12-33-21(27-17)22(31)32/h3-6,11-14H,7-10H2,1-2H3,(H,23,26)(H,31,32)
InChIKeyQQBNCYMIPCAMDK-UHFFFAOYSA-N
XLogP3.22
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxamide
CID 24888436
N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
CID 135900400
1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone
CID 24888258
3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid
CID 90807881
5-[5-(aminomethyl)-2-methylthiophen-3-yl]-N-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
CID 163723480
[5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate
CID 68792133
3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide
CID 24890644
[4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate
CID 68793205
5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol
CID 136655331
N-[6-(1-propan-2-ylpiperidin-4-yl)-3-pyridinyl]-5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
CID 135979645
5-(2-ethoxy-4-pyridinyl)-N-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
CID 70952876
5-[8-(4-piperazin-1-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
CID 143585612

Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid (CID 91038615) is 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid is CC(C)N1CCN(c2ccc(Nc3ncc(-c4csc(C(=O)O)n4)n4ncnc34)cc2)CC1.
What is the InChIKey of 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is QQBNCYMIPCAMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2S/c1-14(2)28-7-9-29(10-8-28)16-5-3-15(4-6-16)26-19-20-24-13-25-30(20)18(11-23-19)17-12-33-21(27-17)22(31)32/h3-6,11-14H,7-10H2,1-2H3,(H,23,26)(H,31,32).
What are the key properties of 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid?
4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 464.56 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 91038615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).