N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C26H24F4N6O4S — CID 66863339

About N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 66863339) has the molecular formula C26H24F4N6O4S and a molecular weight of 592.58 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 66863339
• Molecular Formula: C26H24F4N6O4S
• Molecular Weight: 592.58 g/mol
• Exact Mass: 592.15
• IUPAC Name: N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S1CCc2nc(N3CCC(c4cc(-c5ccco5)n[nH]4)CC3)nc(Nc3cccc(F)c3)c21
• InChI: InChI=1S/C24H23FN6O2S.C2HF3O2/c25-16-3-1-4-17(13-16)26-23-22-18(8-12-34(22)32)27-24(28-23)31-9-6-15(7-10-31)19-14-20(30-29-19)21-5-2-11-33-21;3-2(4,5)1(6)7/h1-5,11,13-15H,6-10,12H2,(H,29,30)(H,26,27,28);(H,6,7)
• InChIKey: BYWGWUZKXFVCLS-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 137.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 66863339) is N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S1CCc2nc(N3CCC(c4cc(-c5ccco5)n[nH]4)CC3)nc(Nc3cccc(F)c3)c21.

What is the InChIKey of N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The InChIKey is BYWGWUZKXFVCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2S.C2HF3O2/c25-16-3-1-4-17(13-16)26-23-22-18(8-12-34(22)32)27-24(28-23)31-9-6-15(7-10-31)19-14-20(30-29-19)21-5-2-11-33-21;3-2(4,5)1(6)7/h1-5,11,13-15H,6-10,12H2,(H,29,30)(H,26,27,28);(H,6,7).

What are the key properties of N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 592.58 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66863339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).