3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid

C36H43N11O4S — CID 59207423

IUPAC3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid
SMILESCOCCCNc1nc(NCCCOC)c(/N=N/c2nn(-c3nc4ccc(C(C)CC(=O)O)cc4s3)cc2C#N)c(Nc2c(C)cc(C)cc2C)n1
InChIInChI=1S/C36H43N11O4S/c1-21-15-23(3)30(24(4)16-21)41-34-31(33(38-11-7-13-50-5)42-35(43-34)39-12-8-14-51-6)44-45-32-26(19-37)20-47(46-32)36-40-27-10-9-25(18-28(27)52-36)22(2)17-29(48)49/h9-10,15-16,18,20,22H,7-8,11-14,17H2,1-6H3,(H,48,49)(H3,38,39,41,42,43)/b45-44+
InChIKeyACNPSAWCXCWCJY-JQOKOOLQSA-N
MW725.88 g/mol
LogP7.70
Rot. Bonds18

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

3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid (PubChem CID 59207423) has the molecular formula C36H43N11O4S and a molecular weight of 725.88 g/mol. Its IUPAC name is 3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid.

Molecular Properties

Compound Name3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid
PubChem CID59207423
Molecular FormulaC36H43N11O4S
Molecular Weight725.88 g/mol
Exact Mass725.32
IUPAC Name3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid
SMILESCOCCCNc1nc(NCCCOC)c(/N=N/c2nn(-c3nc4ccc(C(C)CC(=O)O)cc4s3)cc2C#N)c(Nc2c(C)cc(C)cc2C)n1
InChIInChI=1S/C36H43N11O4S/c1-21-15-23(3)30(24(4)16-21)41-34-31(33(38-11-7-13-50-5)42-35(43-34)39-12-8-14-51-6)44-45-32-26(19-37)20-47(46-32)36-40-27-10-9-25(18-28(27)52-36)22(2)17-29(48)49/h9-10,15-16,18,20,22H,7-8,11-14,17H2,1-6H3,(H,48,49)(H3,38,39,41,42,43)/b45-44+
InChIKeyACNPSAWCXCWCJY-JQOKOOLQSA-N
XLogP7.70
TPSA196.85 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.88
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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 3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid?
The IUPAC name of 3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid (CID 59207423) is 3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid.
What is the SMILES notation for 3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid?
The canonical SMILES for 3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid is COCCCNc1nc(NCCCOC)c(/N=N/c2nn(-c3nc4ccc(C(C)CC(=O)O)cc4s3)cc2C#N)c(Nc2c(C)cc(C)cc2C)n1.
What is the InChIKey of 3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid?
The InChIKey is ACNPSAWCXCWCJY-JQOKOOLQSA-N. The full InChI is InChI=1S/C36H43N11O4S/c1-21-15-23(3)30(24(4)16-21)41-34-31(33(38-11-7-13-50-5)42-35(43-34)39-12-8-14-51-6)44-45-32-26(19-37)20-47(46-32)36-40-27-10-9-25(18-28(27)52-36)22(2)17-29(48)49/h9-10,15-16,18,20,22H,7-8,11-14,17H2,1-6H3,(H,48,49)(H3,38,39,41,42,43)/b45-44+.
What are the key properties of 3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid?
3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid has a molecular weight of 725.88 g/mol, XLogP of 7.70, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[2,4-bis(3-methoxypropylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-6-yl]butanoic acid is sourced from PubChem (CID 59207423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).