6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one

C20H19F7N4OS — CID 170428496

About 6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one

6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 170428496) has the molecular formula C20H19F7N4OS and a molecular weight of 496.45 g/mol. Its IUPAC name is 6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 170428496
• Molecular Formula: C20H19F7N4OS
• Molecular Weight: 496.45 g/mol
• Exact Mass: 496.12
• IUPAC Name: 6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1nc(NC(C)c2cccc(S(F)(F)(F)(F)F)c2)c2cn(C3CC(F)(F)C3)c(=O)cc2n1
• InChI: InChI=1S/C20H19F7N4OS/c1-11(13-4-3-5-15(6-13)33(23,24,25,26)27)28-19-16-10-31(14-8-20(21,22)9-14)18(32)7-17(16)29-12(2)30-19/h3-7,10-11,14H,8-9H2,1-2H3,(H,28,29,30)
• InChIKey: GYJNYQXYUQNHNR-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.45
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one (CID 170428496) is 6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(NC(C)c2cccc(S(F)(F)(F)(F)F)c2)c2cn(C3CC(F)(F)C3)c(=O)cc2n1.

What is the InChIKey of 6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one?

The InChIKey is GYJNYQXYUQNHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F7N4OS/c1-11(13-4-3-5-15(6-13)33(23,24,25,26)27)28-19-16-10-31(14-8-20(21,22)9-14)18(32)7-17(16)29-12(2)30-19/h3-7,10-11,14H,8-9H2,1-2H3,(H,28,29,30).

What are the key properties of 6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one?

6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 496.45 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 170428496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).