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

C17H17ClF2N6O2S2 — CID 163624688

About 6-[4-(5-chloro-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-chloro-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 163624688) has the molecular formula C17H17ClF2N6O2S2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 6-[4-(5-chloro-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-chloro-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: 163624688
• Molecular Formula: C17H17ClF2N6O2S2
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.05
• IUPAC Name: 6-[4-(5-chloro-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(Cl)s1
• InChI: InChI=1S/C17H17ClF2N6O2S2/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: HRBIBLUOLHWXEU-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-chloro-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-chloro-1,3,4-thiadiazol-2-yl)-3-oxobutan-2-yl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 163624688) is 6-[4-(5-chloro-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-chloro-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-chloro-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(Cl)s1.

What is the InChIKey of 6-[4-(5-chloro-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 HRBIBLUOLHWXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N6O2S2/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-chloro-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-chloro-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 474.95 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(5-chloro-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 163624688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).