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

C16H16BrF2N7O2S2 — CID 146636538

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

N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide (PubChem CID 146636538) has the molecular formula C16H16BrF2N7O2S2 and a molecular weight of 520.39 g/mol. Its IUPAC name is N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide
• PubChem CID: 146636538
• Molecular Formula: C16H16BrF2N7O2S2
• Molecular Weight: 520.39 g/mol
• Exact Mass: 519.00
• IUPAC Name: N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide
• SMILES: CC(Sc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1)C(=O)Nc1nnc(Br)s1
• InChI: InChI=1S/C16H16BrF2N7O2S2/c1-7(11(27)22-15-25-24-13(17)30-15)29-14-21-10-9(12(28)23-14)6-20-26(10)8-2-4-16(18,19)5-3-8/h6-8H,2-5H2,1H3,(H,21,23,28)(H,22,25,27)
• InChIKey: BXJZEAYLUPUMJL-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide (CID 146636538) is N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide.

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

The canonical SMILES for N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide is CC(Sc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1)C(=O)Nc1nnc(Br)s1.

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

The InChIKey is BXJZEAYLUPUMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2N7O2S2/c1-7(11(27)22-15-25-24-13(17)30-15)29-14-21-10-9(12(28)23-14)6-20-26(10)8-2-4-16(18,19)5-3-8/h6-8H,2-5H2,1H3,(H,21,23,28)(H,22,25,27).

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

N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide has a molecular weight of 520.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide is sourced from PubChem (CID 146636538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).