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

C21H26F3N7O3S — CID 118319282

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

[(2R)-3-methyl-2-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate (PubChem CID 118319282) has the molecular formula C21H26F3N7O3S and a molecular weight of 513.55 g/mol. Its IUPAC name is [(2R)-3-methyl-2-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2R)-3-methyl-2-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate
• PubChem CID: 118319282
• Molecular Formula: C21H26F3N7O3S
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.18
• IUPAC Name: [(2R)-3-methyl-2-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate
• SMILES: CC(C)[C@H](COC(=O)C(F)(F)F)Nc1nc(N2CCN(c3ccncn3)CC2)nc2c1S(=O)CC2
• InChI: InChI=1S/C21H26F3N7O3S/c1-13(2)15(11-34-19(32)21(22,23)24)27-18-17-14(4-10-35(17)33)28-20(29-18)31-8-6-30(7-9-31)16-3-5-25-12-26-16/h3,5,12-13,15H,4,6-11H2,1-2H3,(H,27,28,29)/t15-,35?/m0/s1
• InChIKey: ZKNQKJFXSGHHQT-IUGMKUERSA-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 [(2R)-3-methyl-2-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2R)-3-methyl-2-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate (CID 118319282) is [(2R)-3-methyl-2-[[5-oxo-2-(4-pyrimidin-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 [(2R)-3-methyl-2-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2R)-3-methyl-2-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate is CC(C)[C@H](COC(=O)C(F)(F)F)Nc1nc(N2CCN(c3ccncn3)CC2)nc2c1S(=O)CC2.

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

The InChIKey is ZKNQKJFXSGHHQT-IUGMKUERSA-N. The full InChI is InChI=1S/C21H26F3N7O3S/c1-13(2)15(11-34-19(32)21(22,23)24)27-18-17-14(4-10-35(17)33)28-20(29-18)31-8-6-30(7-9-31)16-3-5-25-12-26-16/h3,5,12-13,15H,4,6-11H2,1-2H3,(H,27,28,29)/t15-,35?/m0/s1.

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

[(2R)-3-methyl-2-[[5-oxo-2-(4-pyrimidin-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 [(2R)-3-methyl-2-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118319282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).