2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one

C22H15FN4O4S — CID 127039337

IUPAC2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3ccc4occc4c3)nc21
InChIInChI=1S/C22H15FN4O4S/c1-27-20-14(11-19(21(27)28)32(29,30)17-5-2-15(23)3-6-17)12-24-22(26-20)25-16-4-7-18-13(10-16)8-9-31-18/h2-12H,1H3,(H,24,25,26)
InChIKeyHHLOENIRRMQGQA-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.79
Rot. Bonds4

About 2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one

2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 127039337) has the molecular formula C22H15FN4O4S and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID127039337
Molecular FormulaC22H15FN4O4S
Molecular Weight450.45 g/mol
Exact Mass450.08
IUPAC Name2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3ccc4occc4c3)nc21
InChIInChI=1S/C22H15FN4O4S/c1-27-20-14(11-19(21(27)28)32(29,30)17-5-2-15(23)3-6-17)12-24-22(26-20)25-16-4-7-18-13(10-16)8-9-31-18/h2-12H,1H3,(H,24,25,26)
InChIKeyHHLOENIRRMQGQA-UHFFFAOYSA-N
XLogP3.79
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 127039337) is 2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3ccc4occc4c3)nc21.
What is the InChIKey of 2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HHLOENIRRMQGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O4S/c1-27-20-14(11-19(21(27)28)32(29,30)17-5-2-15(23)3-6-17)12-24-22(26-20)25-16-4-7-18-13(10-16)8-9-31-18/h2-12H,1H3,(H,24,25,26).
What are the key properties of 2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one?
2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 450.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-5-ylamino)-6-(4-fluorophenyl)sulfonyl-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 127039337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).