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

C20H22F3N7O3S — CID 90229166

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

[1-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methyl 2,2,2-trifluoroacetate (PubChem CID 90229166) has the molecular formula C20H22F3N7O3S and a molecular weight of 497.50 g/mol. Its IUPAC name is [1-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 90229166
• Molecular Formula: C20H22F3N7O3S
• Molecular Weight: 497.50 g/mol
• Exact Mass: 497.15
• IUPAC Name: [1-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methyl 2,2,2-trifluoroacetate
• SMILES: O=C(OCC1(Nc2nc(N3CCN(c4ccncn4)CC3)nc3c2S(=O)CC3)CC1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N7O3S/c21-20(22,23)17(31)33-11-19(3-4-19)28-16-15-13(2-10-34(15)32)26-18(27-16)30-8-6-29(7-9-30)14-1-5-24-12-25-14/h1,5,12H,2-4,6-11H2,(H,26,27,28)
• InChIKey: IQJVIXWUUJVTRL-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 113.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.50
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [1-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methyl 2,2,2-trifluoroacetate (CID 90229166) is [1-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methyl 2,2,2-trifluoroacetate.

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

The canonical SMILES for [1-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methyl 2,2,2-trifluoroacetate is O=C(OCC1(Nc2nc(N3CCN(c4ccncn4)CC3)nc3c2S(=O)CC3)CC1)C(F)(F)F.

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

The InChIKey is IQJVIXWUUJVTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O3S/c21-20(22,23)17(31)33-11-19(3-4-19)28-16-15-13(2-10-34(15)32)26-18(27-16)30-8-6-29(7-9-30)14-1-5-24-12-25-14/h1,5,12H,2-4,6-11H2,(H,26,27,28).

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

[1-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 497.50 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-oxo-2-(4-pyrimidin-4-ylpiperazin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 90229166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).