7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid

C24H13ClF2N10O12S3 — CID 135730201

IUPAC7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid
SMILESO=S(=O)(O)c1cc(-n2nc3cc(S(=O)(=O)O)c4cc(Nc5nc(F)nc(F)c5Cl)cc(S(=O)(=O)O)c4c3n2)ccc1/N=N/c1c(O)nc(O)nc1O
InChIInChI=1S/C24H13ClF2N10O12S3/c25-16-19(26)29-23(27)30-20(16)28-7-3-9-12(50(41,42)43)6-11-17(15(9)14(4-7)52(47,48)49)36-37(35-11)8-1-2-10(13(5-8)51(44,45)46)33-34-18-21(38)31-24(40)32-22(18)39/h1-6H,(H,28,29,30)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H3,31,32,38,39,40)/b34-33+
InChIKeyNHTKZZWGBSYJHI-JEIPZWNWSA-N
MW803.08 g/mol
LogP3.10
Rot. Bonds8

About 7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid

7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid (PubChem CID 135730201) has the molecular formula C24H13ClF2N10O12S3 and a molecular weight of 803.08 g/mol. Its IUPAC name is 7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid.

Molecular Properties

Compound Name7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid
PubChem CID135730201
Molecular FormulaC24H13ClF2N10O12S3
Molecular Weight803.08 g/mol
Exact Mass801.95
IUPAC Name7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid
SMILESO=S(=O)(O)c1cc(-n2nc3cc(S(=O)(=O)O)c4cc(Nc5nc(F)nc(F)c5Cl)cc(S(=O)(=O)O)c4c3n2)ccc1/N=N/c1c(O)nc(O)nc1O
InChIInChI=1S/C24H13ClF2N10O12S3/c25-16-19(26)29-23(27)30-20(16)28-7-3-9-12(50(41,42)43)6-11-17(15(9)14(4-7)52(47,48)49)36-37(35-11)8-1-2-10(13(5-8)51(44,45)46)33-34-18-21(38)31-24(40)32-22(18)39/h1-6H,(H,28,29,30)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H3,31,32,38,39,40)/b34-33+
InChIKeyNHTKZZWGBSYJHI-JEIPZWNWSA-N
XLogP3.10
TPSA342.82 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.08
LogP ≤ 53.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid
CID 6336716
tetrasodium;5-[[6-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-1-oxido-4,8-disulfonaphthalen-2-yl]diazenyl]-4,6-dioxido-8-sulfonaphthalene-2-sulfonate;copper
CID 170840396
tetrasodium;7-[(5-chloro-2-fluoro-6-methylpyrimidin-4-yl)amino]-4-oxido-3-[(2-oxido-4-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-5-sulfonaphthalene-1-sulfonate
CID 132555993
2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59836714
CID 170841410
CID 170841410
7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-4-hydroxy-3-[(4-methyl-3,6-disulfonylcyclohexa-1,4-dien-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 136762800
5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinyl]naphthalene-2,7-disulfonic acid
CID 137128458
2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 59847323
trisodium;5-amino-3-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-4-hydroxy-6-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666581
tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate
CID 170845440
2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid
CID 143390756
7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid
CID 135839766

Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid?
The IUPAC name of 7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid (CID 135730201) is 7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid.
What is the SMILES notation for 7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid?
The canonical SMILES for 7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid is O=S(=O)(O)c1cc(-n2nc3cc(S(=O)(=O)O)c4cc(Nc5nc(F)nc(F)c5Cl)cc(S(=O)(=O)O)c4c3n2)ccc1/N=N/c1c(O)nc(O)nc1O.
What is the InChIKey of 7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid?
The InChIKey is NHTKZZWGBSYJHI-JEIPZWNWSA-N. The full InChI is InChI=1S/C24H13ClF2N10O12S3/c25-16-19(26)29-23(27)30-20(16)28-7-3-9-12(50(41,42)43)6-11-17(15(9)14(4-7)52(47,48)49)36-37(35-11)8-1-2-10(13(5-8)51(44,45)46)33-34-18-21(38)31-24(40)32-22(18)39/h1-6H,(H,28,29,30)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H3,31,32,38,39,40)/b34-33+.
What are the key properties of 7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid?
7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid has a molecular weight of 803.08 g/mol, XLogP of 3.10, 8 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfo-4-[(2,4,6-trihydroxypyrimidin-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonic acid is sourced from PubChem (CID 135730201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).