7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C26H18F2N8O10S3 — CID 136613888

IUPAC7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESNc1ccc2c(O)c(/N=N/c3cc(Nc4cc(F)nc(F)n4)ccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C26H18F2N8O10S3/c27-21-11-22(32-26(28)31-21)30-13-3-8-19(48(41,42)43)18(9-13)34-36-24-20(49(44,45)46)10-16-15(25(24)37)6-7-17(29)23(16)35-33-12-1-4-14(5-2-12)47(38,39)40/h1-11,37H,29H2,(H,30,31,32)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b35-33+,36-34+
InChIKeyIAWHAHSBKRXEPO-LBYUQGKWSA-N
MW736.67 g/mol
LogP5.51
Rot. Bonds9

About 7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136613888) has the molecular formula C26H18F2N8O10S3 and a molecular weight of 736.67 g/mol. Its IUPAC name is 7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID136613888
Molecular FormulaC26H18F2N8O10S3
Molecular Weight736.67 g/mol
Exact Mass736.03
IUPAC Name7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESNc1ccc2c(O)c(/N=N/c3cc(Nc4cc(F)nc(F)n4)ccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C26H18F2N8O10S3/c27-21-11-22(32-26(28)31-21)30-13-3-8-19(48(41,42)43)18(9-13)34-36-24-20(49(44,45)46)10-16-15(25(24)37)6-7-17(29)23(16)35-33-12-1-4-14(5-2-12)47(38,39)40/h1-11,37H,29H2,(H,30,31,32)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b35-33+,36-34+
InChIKeyIAWHAHSBKRXEPO-LBYUQGKWSA-N
XLogP5.51
TPSA296.61 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500736.67
LogP ≤ 55.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 136613888) is 7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is Nc1ccc2c(O)c(/N=N/c3cc(Nc4cc(F)nc(F)n4)ccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1/N=N/c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is IAWHAHSBKRXEPO-LBYUQGKWSA-N. The full InChI is InChI=1S/C26H18F2N8O10S3/c27-21-11-22(32-26(28)31-21)30-13-3-8-19(48(41,42)43)18(9-13)34-36-24-20(49(44,45)46)10-16-15(25(24)37)6-7-17(29)23(16)35-33-12-1-4-14(5-2-12)47(38,39)40/h1-11,37H,29H2,(H,30,31,32)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b35-33+,36-34+.
What are the key properties of 7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 736.67 g/mol, XLogP of 5.51, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136613888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).