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)propanamide

C18H21F2N7O2S3 — CID 146636571

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)propanamide

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)propanamide (PubChem CID 146636571) has the molecular formula C18H21F2N7O2S3 and a molecular weight of 501.61 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)propanamide.

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)propanamide
• PubChem CID: 146636571
• Molecular Formula: C18H21F2N7O2S3
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.09
• 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)propanamide
• SMILES: CCSc1nnc(NC(=O)C(C)Sc2nc3c(cnn3C3CCC(F)(F)CC3)c(=O)[nH]2)s1
• InChI: InChI=1S/C18H21F2N7O2S3/c1-3-30-17-26-25-16(32-17)23-13(28)9(2)31-15-22-12-11(14(29)24-15)8-21-27(12)10-4-6-18(19,20)7-5-10/h8-10H,3-7H2,1-2H3,(H,22,24,29)(H,23,25,28)
• InChIKey: PVIJRAPRDKYTPQ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	3.95
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)propanamide?

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)propanamide (CID 146636571) 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)propanamide.

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)propanamide?

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)propanamide is CCSc1nnc(NC(=O)C(C)Sc2nc3c(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)propanamide?

The InChIKey is PVIJRAPRDKYTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N7O2S3/c1-3-30-17-26-25-16(32-17)23-13(28)9(2)31-15-22-12-11(14(29)24-15)8-21-27(12)10-4-6-18(19,20)7-5-10/h8-10H,3-7H2,1-2H3,(H,22,24,29)(H,23,25,28).

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)propanamide?

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)propanamide has a molecular weight of 501.61 g/mol, XLogP of 3.95, 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)propanamide is sourced from PubChem (CID 146636571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).