[[1-(1-acetylpiperidin-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)amino] 2,2,2-trifluoroacetate

C24H27F3N6O7S2 — CID 170309078

About [[1-(1-acetylpiperidin-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)amino] 2,2,2-trifluoroacetate

[[1-(1-acetylpiperidin-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)amino] 2,2,2-trifluoroacetate (PubChem CID 170309078) has the molecular formula C24H27F3N6O7S2 and a molecular weight of 632.64 g/mol. Its IUPAC name is [[1-(1-acetylpiperidin-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[1-(1-acetylpiperidin-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)amino] 2,2,2-trifluoroacetate
• PubChem CID: 170309078
• Molecular Formula: C24H27F3N6O7S2
• Molecular Weight: 632.64 g/mol
• Exact Mass: 632.13
• IUPAC Name: [[1-(1-acetylpiperidin-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)amino] 2,2,2-trifluoroacetate
• SMILES: CC(=O)N1CCC(n2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)N(OC(=O)C(F)(F)F)C4(C)CC4)sc32)CC1
• InChI: InChI=1S/C24H27F3N6O7S2/c1-14(34)30-8-4-16(5-9-30)32-20-17(19(35)31(22(32)37)13-15-11-28-29(3)12-15)10-18(41-20)42(38,39)33(23(2)6-7-23)40-21(36)24(25,26)27/h10-12,16H,4-9,13H2,1-3H3
• InChIKey: SPVNOVPKUOKMFH-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 145.81 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.64
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-(1-acetylpiperidin-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[1-(1-acetylpiperidin-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)amino] 2,2,2-trifluoroacetate (CID 170309078) is [[1-(1-acetylpiperidin-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[1-(1-acetylpiperidin-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[1-(1-acetylpiperidin-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)amino] 2,2,2-trifluoroacetate is CC(=O)N1CCC(n2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)N(OC(=O)C(F)(F)F)C4(C)CC4)sc32)CC1.

What is the InChIKey of [[1-(1-acetylpiperidin-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)amino] 2,2,2-trifluoroacetate?

The InChIKey is SPVNOVPKUOKMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O7S2/c1-14(34)30-8-4-16(5-9-30)32-20-17(19(35)31(22(32)37)13-15-11-28-29(3)12-15)10-18(41-20)42(38,39)33(23(2)6-7-23)40-21(36)24(25,26)27/h10-12,16H,4-9,13H2,1-3H3.

What are the key properties of [[1-(1-acetylpiperidin-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)amino] 2,2,2-trifluoroacetate?

[[1-(1-acetylpiperidin-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)amino] 2,2,2-trifluoroacetate has a molecular weight of 632.64 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-(1-acetylpiperidin-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-(1-methylcyclopropyl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170309078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).