2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one

C25H24F2N4O2S — CID 23434547

IUPAC2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)CN(C)n1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(SCc3ccccc3)nc21
InChIInChI=1S/C25H24F2N4O2S/c1-16(2)14-30(3)31-23-18(13-28-25(29-23)34-15-17-7-5-4-6-8-17)11-22(24(31)32)33-21-10-9-19(26)12-20(21)27/h4-13,16H,14-15H2,1-3H3
InChIKeyPBTBIJHOYPPOAQ-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.38
Rot. Bonds8

About 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one

2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 23434547) has the molecular formula C25H24F2N4O2S and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID23434547
Molecular FormulaC25H24F2N4O2S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)CN(C)n1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(SCc3ccccc3)nc21
InChIInChI=1S/C25H24F2N4O2S/c1-16(2)14-30(3)31-23-18(13-28-25(29-23)34-15-17-7-5-4-6-8-17)11-22(24(31)32)33-21-10-9-19(26)12-20(21)27/h4-13,16H,14-15H2,1-3H3
InChIKeyPBTBIJHOYPPOAQ-UHFFFAOYSA-N
XLogP5.38
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 23434547) is 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one is CC(C)CN(C)n1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(SCc3ccccc3)nc21.
What is the InChIKey of 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PBTBIJHOYPPOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2S/c1-16(2)14-30(3)31-23-18(13-28-25(29-23)34-15-17-7-5-4-6-8-17)11-22(24(31)32)33-21-10-9-19(26)12-20(21)27/h4-13,16H,14-15H2,1-3H3.
What are the key properties of 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one?
2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 482.56 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-(2,4-difluorophenoxy)-8-[methyl(2-methylpropyl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 23434547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).