6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid

C18H12FN5O9S4 — CID 57132637

IUPAC6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)ncn2-c2oc(S(=O)O)c(S(=O)O)c(=S(=O)=O)c2S(=O)O)n1
InChIInChI=1S/C18H12FN5O9S4/c19-9-3-1-8(2-4-9)11-12(10-5-6-21-18(20)23-10)24(7-22-11)16-14(35(27)28)13(34(25)26)15(36(29)30)17(33-16)37(31)32/h1-7H,(H,27,28)(H,29,30)(H,31,32)(H2,20,21,23)
InChIKeyUVRJKQONVLZFFJ-UHFFFAOYSA-N
MW589.59 g/mol
LogP1.46
Rot. Bonds6

About 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid

6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid (PubChem CID 57132637) has the molecular formula C18H12FN5O9S4 and a molecular weight of 589.59 g/mol. Its IUPAC name is 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid.

Molecular Properties

Compound Name6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid
PubChem CID57132637
Molecular FormulaC18H12FN5O9S4
Molecular Weight589.59 g/mol
Exact Mass588.95
IUPAC Name6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)ncn2-c2oc(S(=O)O)c(S(=O)O)c(=S(=O)=O)c2S(=O)O)n1
InChIInChI=1S/C18H12FN5O9S4/c19-9-3-1-8(2-4-9)11-12(10-5-6-21-18(20)23-10)24(7-22-11)16-14(35(27)28)13(34(25)26)15(36(29)30)17(33-16)37(31)32/h1-7H,(H,27,28)(H,29,30)(H,31,32)(H2,20,21,23)
InChIKeyUVRJKQONVLZFFJ-UHFFFAOYSA-N
XLogP1.46
TPSA228.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)pyrimidin-2-amine
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4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-amine
CID 67073877
4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine
CID 146914722
4-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-2-methylsulfinylpyrimidine
CID 69243247
4-[2-(4-fluorophenyl)-3-pyridinyl]pyrimidin-2-amine
CID 10220968
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CID 166068433
4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-amine
CID 154633131
4-[4-(4-fluorophenyl)-2-(4-sulfonyloxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid?
The IUPAC name of 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid (CID 57132637) is 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid.
What is the SMILES notation for 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid?
The canonical SMILES for 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid is Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2-c2oc(S(=O)O)c(S(=O)O)c(=S(=O)=O)c2S(=O)O)n1.
What is the InChIKey of 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid?
The InChIKey is UVRJKQONVLZFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O9S4/c19-9-3-1-8(2-4-9)11-12(10-5-6-21-18(20)23-10)24(7-22-11)16-14(35(27)28)13(34(25)26)15(36(29)30)17(33-16)37(31)32/h1-7H,(H,27,28)(H,29,30)(H,31,32)(H2,20,21,23).
What are the key properties of 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid?
6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid has a molecular weight of 589.59 g/mol, XLogP of 1.46, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-4-sulfonylpyran-2,3,5-trisulfinic acid is sourced from PubChem (CID 57132637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).