[5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate

C21H22N8O2S — CID 68792133

IUPAC[5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate
SMILESCN1CCN(c2ccc(Nc3ncc(-c4ccc(OC(N)=O)s4)n4ncnc34)cc2)CC1
InChIInChI=1S/C21H22N8O2S/c1-27-8-10-28(11-9-27)15-4-2-14(3-5-15)26-19-20-24-13-25-29(20)16(12-23-19)17-6-7-18(32-17)31-21(22)30/h2-7,12-13H,8-11H2,1H3,(H2,22,30)(H,23,26)
InChIKeyCATQNOMHERUMQE-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.81
Rot. Bonds5

About [5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate

[5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate (PubChem CID 68792133) has the molecular formula C21H22N8O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is [5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate.

Molecular Properties

Compound Name[5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate
PubChem CID68792133
Molecular FormulaC21H22N8O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name[5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate
SMILESCN1CCN(c2ccc(Nc3ncc(-c4ccc(OC(N)=O)s4)n4ncnc34)cc2)CC1
InChIInChI=1S/C21H22N8O2S/c1-27-8-10-28(11-9-27)15-4-2-14(3-5-15)26-19-20-24-13-25-29(20)16(12-23-19)17-6-7-18(32-17)31-21(22)30/h2-7,12-13H,8-11H2,1H3,(H2,22,30)(H,23,26)
InChIKeyCATQNOMHERUMQE-UHFFFAOYSA-N
XLogP2.81
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.81
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

1-[5-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl]ethanone
CID 24888258
[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
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
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
3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide
CID 24890644
5-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]thiophene-2-carboxamide
CID 57400976
4-[8-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,2-a]pyrazin-5-yl]thiophene-2-carboxamide
CID 59023121
4-[8-(4-methylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]furan-2-carboxamide
CID 123563663
3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxylic acid
CID 90807881
2-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-5H-furo[2,3-c]pyrrol-4-ol
CID 136651861
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 [5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate?
The IUPAC name of [5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate (CID 68792133) is [5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate.
What is the SMILES notation for [5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate?
The canonical SMILES for [5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate is CN1CCN(c2ccc(Nc3ncc(-c4ccc(OC(N)=O)s4)n4ncnc34)cc2)CC1.
What is the InChIKey of [5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate?
The InChIKey is CATQNOMHERUMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2S/c1-27-8-10-28(11-9-27)15-4-2-14(3-5-15)26-19-20-24-13-25-29(20)16(12-23-19)17-6-7-18(32-17)31-21(22)30/h2-7,12-13H,8-11H2,1H3,(H2,22,30)(H,23,26).
What are the key properties of [5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate?
[5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate has a molecular weight of 450.53 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[8-[4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate is sourced from PubChem (CID 68792133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).