4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

C28H25F3N12O9S2 — CID 163694646

IUPAC4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
SMILESCC(CNCc1nc(F)nc(Nc2ccc(S(=O)(=O)O)c(/N=N/c3c(C(=O)O)[nH]n(-c4ccc(S(=O)(=O)O)cc4)c3=O)c2)n1)CNc1cc(F)nc(F)n1
InChIInChI=1S/C28H25F3N12O9S2/c1-13(11-33-20-9-19(29)35-26(30)36-20)10-32-12-21-37-27(31)39-28(38-21)34-14-2-7-18(54(50,51)52)17(8-14)40-41-22-23(25(45)46)42-43(24(22)44)15-3-5-16(6-4-15)53(47,48)49/h2-9,13,32,42H,10-12H2,1H3,(H,45,46)(H,33,35,36)(H,47,48,49)(H,50,51,52)(H,34,37,38,39)/b41-40+
InChIKeyVHACUSFHGIEFLT-CDJCAARLSA-N
MW794.71 g/mol
LogP2.75
Rot. Bonds15

About 4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 163694646) has the molecular formula C28H25F3N12O9S2 and a molecular weight of 794.71 g/mol. Its IUPAC name is 4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID163694646
Molecular FormulaC28H25F3N12O9S2
Molecular Weight794.71 g/mol
Exact Mass794.13
IUPAC Name4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
SMILESCC(CNCc1nc(F)nc(Nc2ccc(S(=O)(=O)O)c(/N=N/c3c(C(=O)O)[nH]n(-c4ccc(S(=O)(=O)O)cc4)c3=O)c2)n1)CNc1cc(F)nc(F)n1
InChIInChI=1S/C28H25F3N12O9S2/c1-13(11-33-20-9-19(29)35-26(30)36-20)10-32-12-21-37-27(31)39-28(38-21)34-14-2-7-18(54(50,51)52)17(8-14)40-41-22-23(25(45)46)42-43(24(22)44)15-3-5-16(6-4-15)53(47,48)49/h2-9,13,32,42H,10-12H2,1H3,(H,45,46)(H,33,35,36)(H,47,48,49)(H,50,51,52)(H,34,37,38,39)/b41-40+
InChIKeyVHACUSFHGIEFLT-CDJCAARLSA-N
XLogP2.75
TPSA309.09 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.71
LogP ≤ 52.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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'}

Analyze 4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid with MolForge

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Related Compounds

4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136715731
2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 136783296
4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 135979714
2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 135979715
4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136627537
4-[[8-hydroxy-7-[[2-hydroxy-5-methyl-4-(3-sulfooxypropylsulfonyl)phenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 167366215
4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 20652654
2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 136845764
2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 21028627
4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid
CID 135570875
5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135979722
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid
CID 135783339

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (CID 163694646) is 4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is CC(CNCc1nc(F)nc(Nc2ccc(S(=O)(=O)O)c(/N=N/c3c(C(=O)O)[nH]n(-c4ccc(S(=O)(=O)O)cc4)c3=O)c2)n1)CNc1cc(F)nc(F)n1.
What is the InChIKey of 4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is VHACUSFHGIEFLT-CDJCAARLSA-N. The full InChI is InChI=1S/C28H25F3N12O9S2/c1-13(11-33-20-9-19(29)35-26(30)36-20)10-32-12-21-37-27(31)39-28(38-21)34-14-2-7-18(54(50,51)52)17(8-14)40-41-22-23(25(45)46)42-43(24(22)44)15-3-5-16(6-4-15)53(47,48)49/h2-9,13,32,42H,10-12H2,1H3,(H,45,46)(H,33,35,36)(H,47,48,49)(H,50,51,52)(H,34,37,38,39)/b41-40+.
What are the key properties of 4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?
4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 794.71 g/mol, XLogP of 2.75, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-[[[3-[(2,6-difluoropyrimidin-4-yl)amino]-2-methylpropyl]amino]methyl]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 163694646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).