2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C23H19F2N3O4S — CID 23434565

IUPAC2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)n1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(S(=O)(=O)Cc3ccccc3)nc21
InChIInChI=1S/C23H19F2N3O4S/c1-14(2)28-21-16(10-20(22(28)29)32-19-9-8-17(24)11-18(19)25)12-26-23(27-21)33(30,31)13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3
InChIKeyLGODECIUDNPHQO-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.42
Rot. Bonds6

About 2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 23434565) has the molecular formula C23H19F2N3O4S and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID23434565
Molecular FormulaC23H19F2N3O4S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)n1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(S(=O)(=O)Cc3ccccc3)nc21
InChIInChI=1S/C23H19F2N3O4S/c1-14(2)28-21-16(10-20(22(28)29)32-19-9-8-17(24)11-18(19)25)12-26-23(27-21)33(30,31)13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3
InChIKeyLGODECIUDNPHQO-UHFFFAOYSA-N
XLogP4.42
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 23434565) is 2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is CC(C)n1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(S(=O)(=O)Cc3ccccc3)nc21.
What is the InChIKey of 2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LGODECIUDNPHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4S/c1-14(2)28-21-16(10-20(22(28)29)32-19-9-8-17(24)11-18(19)25)12-26-23(27-21)33(30,31)13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3.
What are the key properties of 2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 471.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-6-(2,4-difluorophenoxy)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 23434565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).