[4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate

C57H73N23O7 — CID 89062724

IUPAC[4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate
SMILESCCOCC(=O)Oc1nc(-n2cc(C#N)c(/N=N/c3c(NCCCOC)nc(Nc4c(C)cc(C)cc4C)nc3NCCCOC)n2)nc(-n2cc(C#N)c(/N=N/c3c(NCCCOC)nc(Nc4c(C)cc(C)cc4C)nc3NCCCOC)n2)n1
InChIInChI=1S/C57H73N23O7/c1-12-86-33-42(81)87-57-71-55(79-31-40(29-58)47(77-79)75-73-45-49(60-17-13-21-82-8)66-53(67-50(45)61-18-14-22-83-9)64-43-36(4)25-34(2)26-37(43)5)70-56(72-57)80-32-41(30-59)48(78-80)76-74-46-51(62-19-15-23-84-10)68-54(69-52(46)63-20-16-24-85-11)65-44-38(6)27-35(3)28-39(44)7/h25-28,31-32H,12-24,33H2,1-11H3,(H3,60,61,64,66,67)(H3,62,63,65,68,69)/b75-73+,76-74+
InChIKeyPEDUNQBIAYJEGM-SBDKOWOHSA-N
MW1192.36 g/mol
LogP9.47
Rot. Bonds34

About [4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate

[4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate (PubChem CID 89062724) has the molecular formula C57H73N23O7 and a molecular weight of 1192.36 g/mol. Its IUPAC name is [4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate.

Molecular Properties

Compound Name[4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate
PubChem CID89062724
Molecular FormulaC57H73N23O7
Molecular Weight1192.36 g/mol
Exact Mass1191.61
IUPAC Name[4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate
SMILESCCOCC(=O)Oc1nc(-n2cc(C#N)c(/N=N/c3c(NCCCOC)nc(Nc4c(C)cc(C)cc4C)nc3NCCCOC)n2)nc(-n2cc(C#N)c(/N=N/c3c(NCCCOC)nc(Nc4c(C)cc(C)cc4C)nc3NCCCOC)n2)n1
InChIInChI=1S/C57H73N23O7/c1-12-86-33-42(81)87-57-71-55(79-31-40(29-58)47(77-79)75-73-45-49(60-17-13-21-82-8)66-53(67-50(45)61-18-14-22-83-9)64-43-36(4)25-34(2)26-37(43)5)70-56(72-57)80-32-41(30-59)48(78-80)76-74-46-51(62-19-15-23-84-10)68-54(69-52(46)63-20-16-24-85-11)65-44-38(6)27-35(3)28-39(44)7/h25-28,31-32H,12-24,33H2,1-11H3,(H3,60,61,64,66,67)(H3,62,63,65,68,69)/b75-73+,76-74+
InChIKeyPEDUNQBIAYJEGM-SBDKOWOHSA-N
XLogP9.47
TPSA367.52 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds34
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001192.36
LogP ≤ 59.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate?
The IUPAC name of [4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate (CID 89062724) is [4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate.
What is the SMILES notation for [4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate?
The canonical SMILES for [4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate is CCOCC(=O)Oc1nc(-n2cc(C#N)c(/N=N/c3c(NCCCOC)nc(Nc4c(C)cc(C)cc4C)nc3NCCCOC)n2)nc(-n2cc(C#N)c(/N=N/c3c(NCCCOC)nc(Nc4c(C)cc(C)cc4C)nc3NCCCOC)n2)n1.
What is the InChIKey of [4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate?
The InChIKey is PEDUNQBIAYJEGM-SBDKOWOHSA-N. The full InChI is InChI=1S/C57H73N23O7/c1-12-86-33-42(81)87-57-71-55(79-31-40(29-58)47(77-79)75-73-45-49(60-17-13-21-82-8)66-53(67-50(45)61-18-14-22-83-9)64-43-36(4)25-34(2)26-37(43)5)70-56(72-57)80-32-41(30-59)48(78-80)76-74-46-51(62-19-15-23-84-10)68-54(69-52(46)63-20-16-24-85-11)65-44-38(6)27-35(3)28-39(44)7/h25-28,31-32H,12-24,33H2,1-11H3,(H3,60,61,64,66,67)(H3,62,63,65,68,69)/b75-73+,76-74+.
What are the key properties of [4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate?
[4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate has a molecular weight of 1192.36 g/mol, XLogP of 9.47, 34 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3,5-triazin-2-yl] 2-ethoxyacetate is sourced from PubChem (CID 89062724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).