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

C17H17BrF2N6O2S2 — CID 163425336

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

6-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 163425336) has the molecular formula C17H17BrF2N6O2S2 and a molecular weight of 519.40 g/mol. Its IUPAC name is 6-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 163425336
• Molecular Formula: C17H17BrF2N6O2S2
• Molecular Weight: 519.40 g/mol
• Exact Mass: 518.00
• IUPAC Name: 6-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC(Sc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1)C(=O)Cc1nnc(Br)s1
• InChI: InChI=1S/C17H17BrF2N6O2S2/c1-8(11(27)6-12-24-25-15(18)30-12)29-16-22-13-10(14(28)23-16)7-21-26(13)9-2-4-17(19,20)5-3-9/h7-9H,2-6H2,1H3,(H,22,23,28)
• InChIKey: ALZUNNIHNPONSS-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 163425336) is 6-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(Sc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1)C(=O)Cc1nnc(Br)s1.

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

The InChIKey is ALZUNNIHNPONSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2N6O2S2/c1-8(11(27)6-12-24-25-15(18)30-12)29-16-22-13-10(14(28)23-16)7-21-26(13)9-2-4-17(19,20)5-3-9/h7-9H,2-6H2,1H3,(H,22,23,28).

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

6-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 519.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 163425336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).