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

C17H19F2N7O2S3 — CID 146636634

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

2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 146636634) has the molecular formula C17H19F2N7O2S3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 146636634
• Molecular Formula: C17H19F2N7O2S3
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.07
• IUPAC Name: 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CCSc1nnc(NC(=O)CSc2nc3c(cnn3C3CCC(F)(F)CC3)c(=O)[nH]2)s1
• InChI: InChI=1S/C17H19F2N7O2S3/c1-2-29-16-25-24-15(31-16)21-11(27)8-30-14-22-12-10(13(28)23-14)7-20-26(12)9-3-5-17(18,19)6-4-9/h7,9H,2-6,8H2,1H3,(H,21,24,27)(H,22,23,28)
• InChIKey: MRTGDPLUWQVHHN-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 146636634) is 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)CSc2nc3c(cnn3C3CCC(F)(F)CC3)c(=O)[nH]2)s1.

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

The InChIKey is MRTGDPLUWQVHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N7O2S3/c1-2-29-16-25-24-15(31-16)21-11(27)8-30-14-22-12-10(13(28)23-14)7-20-26(12)9-3-5-17(18,19)6-4-9/h7,9H,2-6,8H2,1H3,(H,21,24,27)(H,22,23,28).

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

2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 487.58 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 146636634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).