1-(4,4-difluorocyclohexyl)-6-[4-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H22F2N6O2S3 — CID 163851696

About 1-(4,4-difluorocyclohexyl)-6-[4-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4,4-difluorocyclohexyl)-6-[4-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 163851696) has the molecular formula C19H22F2N6O2S3 and a molecular weight of 500.62 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-6-[4-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-(4,4-difluorocyclohexyl)-6-[4-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 163851696
• Molecular Formula: C19H22F2N6O2S3
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.09
• IUPAC Name: 1-(4,4-difluorocyclohexyl)-6-[4-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CCSc1nnc(CC(=O)C(C)Sc2nc3c(cnn3C3CCC(F)(F)CC3)c(=O)[nH]2)s1
• InChI: InChI=1S/C19H22F2N6O2S3/c1-3-30-18-26-25-14(32-18)8-13(28)10(2)31-17-23-15-12(16(29)24-17)9-22-27(15)11-4-6-19(20,21)7-5-11/h9-11H,3-8H2,1-2H3,(H,23,24,29)
• InChIKey: OUXPQZNYTBSRJF-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[4-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[4-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 163851696) is 1-(4,4-difluorocyclohexyl)-6-[4-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-6-[4-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-(4,4-difluorocyclohexyl)-6-[4-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCSc1nnc(CC(=O)C(C)Sc2nc3c(cnn3C3CCC(F)(F)CC3)c(=O)[nH]2)s1.

What is the InChIKey of 1-(4,4-difluorocyclohexyl)-6-[4-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is OUXPQZNYTBSRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O2S3/c1-3-30-18-26-25-14(32-18)8-13(28)10(2)31-17-23-15-12(16(29)24-17)9-22-27(15)11-4-6-19(20,21)7-5-11/h9-11H,3-8H2,1-2H3,(H,23,24,29).

What are the key properties of 1-(4,4-difluorocyclohexyl)-6-[4-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

1-(4,4-difluorocyclohexyl)-6-[4-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 500.62 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4-difluorocyclohexyl)-6-[4-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 163851696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).