2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate

C42H44FN13O6 — CID 166691209

IUPAC2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate
SMILESCOCCOCCOC(=O)[C@H](Cc1ccc(C#N)cc1)Nc1nc(NCc2nc3ccc(F)cc3[nH]2)nc(Nc2cccc(CN3CCN(C(=O)c4ncc[nH]c4=O)CC3)c2)n1
InChIInChI=1S/C42H44FN13O6/c1-60-17-18-61-19-20-62-39(59)34(22-27-5-7-28(24-44)8-6-27)51-42-53-40(47-25-35-49-32-10-9-30(43)23-33(32)50-35)52-41(54-42)48-31-4-2-3-29(21-31)26-55-13-15-56(16-14-55)38(58)36-37(57)46-12-11-45-36/h2-12,21,23,34H,13-20,22,25-26H2,1H3,(H,46,57)(H,49,50)(H3,47,48,51,52,53,54)/t34-/m0/s1
InChIKeyUIBSKUPMQJXQAD-UMSFTDKQSA-N
MW845.90 g/mol
LogP3.39
Rot. Bonds19

About 2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate

2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate (PubChem CID 166691209) has the molecular formula C42H44FN13O6 and a molecular weight of 845.90 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate
PubChem CID166691209
Molecular FormulaC42H44FN13O6
Molecular Weight845.90 g/mol
Exact Mass845.35
IUPAC Name2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate
SMILESCOCCOCCOC(=O)[C@H](Cc1ccc(C#N)cc1)Nc1nc(NCc2nc3ccc(F)cc3[nH]2)nc(Nc2cccc(CN3CCN(C(=O)c4ncc[nH]c4=O)CC3)c2)n1
InChIInChI=1S/C42H44FN13O6/c1-60-17-18-61-19-20-62-39(59)34(22-27-5-7-28(24-44)8-6-27)51-42-53-40(47-25-35-49-32-10-9-30(43)23-33(32)50-35)52-41(54-42)48-31-4-2-3-29(21-31)26-55-13-15-56(16-14-55)38(58)36-37(57)46-12-11-45-36/h2-12,21,23,34H,13-20,22,25-26H2,1H3,(H,46,57)(H,49,50)(H3,47,48,51,52,53,54)/t34-/m0/s1
InChIKeyUIBSKUPMQJXQAD-UMSFTDKQSA-N
XLogP3.39
TPSA241.29 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.90
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate (CID 166691209) is 2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate is COCCOCCOC(=O)[C@H](Cc1ccc(C#N)cc1)Nc1nc(NCc2nc3ccc(F)cc3[nH]2)nc(Nc2cccc(CN3CCN(C(=O)c4ncc[nH]c4=O)CC3)c2)n1.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate?
The InChIKey is UIBSKUPMQJXQAD-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H44FN13O6/c1-60-17-18-61-19-20-62-39(59)34(22-27-5-7-28(24-44)8-6-27)51-42-53-40(47-25-35-49-32-10-9-30(43)23-33(32)50-35)52-41(54-42)48-31-4-2-3-29(21-31)26-55-13-15-56(16-14-55)38(58)36-37(57)46-12-11-45-36/h2-12,21,23,34H,13-20,22,25-26H2,1H3,(H,46,57)(H,49,50)(H3,47,48,51,52,53,54)/t34-/m0/s1.
What are the key properties of 2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate?
2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate has a molecular weight of 845.90 g/mol, XLogP of 3.39, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate is sourced from PubChem (CID 166691209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).