[3-methyl-2-[[(5R)-5-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate

C21H26F3N7O3S — CID 90837615

About [3-methyl-2-[[(5R)-5-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate

[3-methyl-2-[[(5R)-5-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate (PubChem CID 90837615) has the molecular formula C21H26F3N7O3S and a molecular weight of 513.55 g/mol. Its IUPAC name is [3-methyl-2-[[(5R)-5-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-methyl-2-[[(5R)-5-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate
• PubChem CID: 90837615
• Molecular Formula: C21H26F3N7O3S
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.18
• IUPAC Name: [3-methyl-2-[[(5R)-5-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate
• SMILES: CC(C)C(COC(=O)C(F)(F)F)Nc1nc(N2CCN(c3ccnnc3)CC2)nc2c1[S@](=O)CC2
• InChI: InChI=1S/C21H26F3N7O3S/c1-13(2)16(12-34-19(32)21(22,23)24)27-18-17-15(4-10-35(17)33)28-20(29-18)31-8-6-30(7-9-31)14-3-5-25-26-11-14/h3,5,11,13,16H,4,6-10,12H2,1-2H3,(H,27,28,29)/t16?,35-/m1/s1
• InChIKey: TVIKZDXHHAQXPO-WUDTULRLSA-N
• XLogP: 1.80
• TPSA: 113.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-[[(5R)-5-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-methyl-2-[[(5R)-5-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate (CID 90837615) is [3-methyl-2-[[(5R)-5-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-methyl-2-[[(5R)-5-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-methyl-2-[[(5R)-5-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate is CC(C)C(COC(=O)C(F)(F)F)Nc1nc(N2CCN(c3ccnnc3)CC2)nc2c1[S@](=O)CC2.

What is the InChIKey of [3-methyl-2-[[(5R)-5-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate?

The InChIKey is TVIKZDXHHAQXPO-WUDTULRLSA-N. The full InChI is InChI=1S/C21H26F3N7O3S/c1-13(2)16(12-34-19(32)21(22,23)24)27-18-17-15(4-10-35(17)33)28-20(29-18)31-8-6-30(7-9-31)14-3-5-25-26-11-14/h3,5,11,13,16H,4,6-10,12H2,1-2H3,(H,27,28,29)/t16?,35-/m1/s1.

What are the key properties of [3-methyl-2-[[(5R)-5-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate?

[3-methyl-2-[[(5R)-5-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate has a molecular weight of 513.55 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-2-[[(5R)-5-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90837615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).