[(1-methylcyclopropyl)-[3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidin-6-yl]sulfonylamino] 2,2,2-trifluoroacetate

C22H25F3N6O6S2 — CID 170309071

About [(1-methylcyclopropyl)-[3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidin-6-yl]sulfonylamino] 2,2,2-trifluoroacetate

[(1-methylcyclopropyl)-[3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidin-6-yl]sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 170309071) has the molecular formula C22H25F3N6O6S2 and a molecular weight of 590.61 g/mol. Its IUPAC name is [(1-methylcyclopropyl)-[3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidin-6-yl]sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1-methylcyclopropyl)-[3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidin-6-yl]sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 170309071
• Molecular Formula: C22H25F3N6O6S2
• Molecular Weight: 590.61 g/mol
• Exact Mass: 590.12
• IUPAC Name: [(1-methylcyclopropyl)-[3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidin-6-yl]sulfonylamino] 2,2,2-trifluoroacetate
• SMILES: Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)N(OC(=O)C(F)(F)F)C4(C)CC4)sc3n(C3CCNCC3)c2=O)cn1
• InChI: InChI=1S/C22H25F3N6O6S2/c1-21(5-6-21)31(37-19(33)22(23,24)25)39(35,36)16-9-15-17(32)29(12-13-10-27-28(2)11-13)20(34)30(18(15)38-16)14-3-7-26-8-4-14/h9-11,14,26H,3-8,12H2,1-2H3
• InChIKey: YSZDOTRCHYSTOJ-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 137.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.61
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
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-methylcyclopropyl)-[3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidin-6-yl]sulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [(1-methylcyclopropyl)-[3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidin-6-yl]sulfonylamino] 2,2,2-trifluoroacetate (CID 170309071) is [(1-methylcyclopropyl)-[3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidin-6-yl]sulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1-methylcyclopropyl)-[3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidin-6-yl]sulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1-methylcyclopropyl)-[3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidin-6-yl]sulfonylamino] 2,2,2-trifluoroacetate is Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)N(OC(=O)C(F)(F)F)C4(C)CC4)sc3n(C3CCNCC3)c2=O)cn1.

What is the InChIKey of [(1-methylcyclopropyl)-[3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidin-6-yl]sulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is YSZDOTRCHYSTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O6S2/c1-21(5-6-21)31(37-19(33)22(23,24)25)39(35,36)16-9-15-17(32)29(12-13-10-27-28(2)11-13)20(34)30(18(15)38-16)14-3-7-26-8-4-14/h9-11,14,26H,3-8,12H2,1-2H3.

What are the key properties of [(1-methylcyclopropyl)-[3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidin-6-yl]sulfonylamino] 2,2,2-trifluoroacetate?

[(1-methylcyclopropyl)-[3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidin-6-yl]sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 590.61 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1-methylcyclopropyl)-[3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1-piperidin-4-ylthieno[2,3-d]pyrimidin-6-yl]sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170309071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).