1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid

C24H15F2N5O5S — CID 54479037

IUPAC1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2cccc(Nc3ncnc(F)c3F)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H15F2N5O5S/c25-19-23(26)28-10-29-24(19)31-12-5-3-4-11(8-12)30-15-9-16(37(34,35)36)20(27)18-17(15)21(32)13-6-1-2-7-14(13)22(18)33/h1-10,30H,27H2,(H,28,29,31)(H,34,35,36)
InChIKeyXNRGHUXGNLCRPB-UHFFFAOYSA-N
MW523.48 g/mol
LogP3.85
Rot. Bonds5

About 1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 54479037) has the molecular formula C24H15F2N5O5S and a molecular weight of 523.48 g/mol. Its IUPAC name is 1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID54479037
Molecular FormulaC24H15F2N5O5S
Molecular Weight523.48 g/mol
Exact Mass523.08
IUPAC Name1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2cccc(Nc3ncnc(F)c3F)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H15F2N5O5S/c25-19-23(26)28-10-29-24(19)31-12-5-3-4-11(8-12)30-15-9-16(37(34,35)36)20(27)18-17(15)21(32)13-6-1-2-7-14(13)22(18)33/h1-10,30H,27H2,(H,28,29,31)(H,34,35,36)
InChIKeyXNRGHUXGNLCRPB-UHFFFAOYSA-N
XLogP3.85
TPSA164.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 54479037) is 1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2cccc(Nc3ncnc(F)c3F)c2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is XNRGHUXGNLCRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F2N5O5S/c25-19-23(26)28-10-29-24(19)31-12-5-3-4-11(8-12)30-15-9-16(37(34,35)36)20(27)18-17(15)21(32)13-6-1-2-7-14(13)22(18)33/h1-10,30H,27H2,(H,28,29,31)(H,34,35,36).
What are the key properties of 1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 523.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[3-[(5,6-difluoropyrimidin-4-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 54479037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).