1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide

C21H24FN5O4S2 — CID 171051020

About 1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide

1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (PubChem CID 171051020) has the molecular formula C21H24FN5O4S2 and a molecular weight of 493.59 g/mol. Its IUPAC name is 1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
• PubChem CID: 171051020
• Molecular Formula: C21H24FN5O4S2
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.13
• IUPAC Name: 1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
• SMILES: Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc3n(CC34CC(F)(C3)C4)c2=O)cn1
• InChI: InChI=1S/C21H24FN5O4S2/c1-19(3-4-19)24-33(30,31)15-5-14-16(28)26(8-13-6-23-25(2)7-13)18(29)27(17(14)32-15)12-20-9-21(22,10-20)11-20/h5-7,24H,3-4,8-12H2,1-2H3
• InChIKey: WNQDFNOJSZLOPK-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 107.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The IUPAC name of 1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (CID 171051020) is 1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide.

What is the SMILES notation for 1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The canonical SMILES for 1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc3n(CC34CC(F)(C3)C4)c2=O)cn1.

What is the InChIKey of 1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The InChIKey is WNQDFNOJSZLOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O4S2/c1-19(3-4-19)24-33(30,31)15-5-14-16(28)26(8-13-6-23-25(2)7-13)18(29)27(17(14)32-15)12-20-9-21(22,10-20)11-20/h5-7,24H,3-4,8-12H2,1-2H3.

What are the key properties of 1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide has a molecular weight of 493.59 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 171051020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).