1-(1-acetylpiperidin-4-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid

C24H29F3N6O7S2 — CID 170309079

About 1-(1-acetylpiperidin-4-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid

1-(1-acetylpiperidin-4-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 170309079) has the molecular formula C24H29F3N6O7S2 and a molecular weight of 634.66 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(1-acetylpiperidin-4-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 170309079
• Molecular Formula: C24H29F3N6O7S2
• Molecular Weight: 634.66 g/mol
• Exact Mass: 634.15
• IUPAC Name: 1-(1-acetylpiperidin-4-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC(n2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc32)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H28N6O5S2.C2HF3O2/c1-14(29)26-8-4-16(5-9-26)28-20-17(10-18(34-20)35(32,33)24-22(2)6-7-22)19(30)27(21(28)31)13-15-11-23-25(3)12-15;3-2(4,5)1(6)7/h10-12,16,24H,4-9,13H2,1-3H3;(H,6,7)
• InChIKey: VTINGNDLFKECJO-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 165.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.66
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(1-acetylpiperidin-4-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid (CID 170309079) is 1-(1-acetylpiperidin-4-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(n2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc32)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is VTINGNDLFKECJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O5S2.C2HF3O2/c1-14(29)26-8-4-16(5-9-26)28-20-17(10-18(34-20)35(32,33)24-22(2)6-7-22)19(30)27(21(28)31)13-15-11-23-25(3)12-15;3-2(4,5)1(6)7/h10-12,16,24H,4-9,13H2,1-3H3;(H,6,7).

What are the key properties of 1-(1-acetylpiperidin-4-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid?

1-(1-acetylpiperidin-4-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 634.66 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-acetylpiperidin-4-yl)-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170309079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).