[2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate

C41H60N8O5S — CID 59705946

IUPAC[2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCC(=O)Nc1ccc(-c2nc3n(n2)N=C(C)/C3=N\c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)cc1
InChIInChI=1S/C41H60N8O5S/c1-7-10-12-14-15-17-19-33(18-16-13-11-8-2)41(51)54-29-37(50)43-34-22-20-32(21-23-34)39-45-40-38(31(5)46-49(40)47-39)44-36-25-24-35(28-30(36)4)48(9-3)27-26-42-55(6,52)53/h20-25,28,33,42H,7-19,26-27,29H2,1-6H3,(H,43,50)/b44-38+
InChIKeyHFOYNPWZFHOFKV-PDHICSTQSA-N
MW777.05 g/mol
LogP7.81
Rot. Bonds24

About [2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate

[2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate (PubChem CID 59705946) has the molecular formula C41H60N8O5S and a molecular weight of 777.05 g/mol. Its IUPAC name is [2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate
PubChem CID59705946
Molecular FormulaC41H60N8O5S
Molecular Weight777.05 g/mol
Exact Mass776.44
IUPAC Name[2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCC(=O)Nc1ccc(-c2nc3n(n2)N=C(C)/C3=N\c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)cc1
InChIInChI=1S/C41H60N8O5S/c1-7-10-12-14-15-17-19-33(18-16-13-11-8-2)41(51)54-29-37(50)43-34-22-20-32(21-23-34)39-45-40-38(31(5)46-49(40)47-39)44-36-25-24-35(28-30(36)4)48(9-3)27-26-42-55(6,52)53/h20-25,28,33,42H,7-19,26-27,29H2,1-6H3,(H,43,50)/b44-38+
InChIKeyHFOYNPWZFHOFKV-PDHICSTQSA-N
XLogP7.81
TPSA160.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.05
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate?
The IUPAC name of [2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate (CID 59705946) is [2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate.
What is the SMILES notation for [2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate?
The canonical SMILES for [2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCC(=O)Nc1ccc(-c2nc3n(n2)N=C(C)/C3=N\c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)cc1.
What is the InChIKey of [2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate?
The InChIKey is HFOYNPWZFHOFKV-PDHICSTQSA-N. The full InChI is InChI=1S/C41H60N8O5S/c1-7-10-12-14-15-17-19-33(18-16-13-11-8-2)41(51)54-29-37(50)43-34-22-20-32(21-23-34)39-45-40-38(31(5)46-49(40)47-39)44-36-25-24-35(28-30(36)4)48(9-3)27-26-42-55(6,52)53/h20-25,28,33,42H,7-19,26-27,29H2,1-6H3,(H,43,50)/b44-38+.
What are the key properties of [2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate?
[2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate has a molecular weight of 777.05 g/mol, XLogP of 7.81, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-methylpyrazolo[1,5-b][1,2,4]triazol-2-yl]anilino]-2-oxoethyl] 2-hexyldecanoate is sourced from PubChem (CID 59705946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).