5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C₂₆H₂₃F₆N₅O₄S — CID 53239860

About 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53239860) has the molecular formula C₂₆H₂₃F₆N₅O₄S and a molecular weight of 615.56 g/mol. Its IUPAC name is 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 53239860
• Molecular Formula: C₂₆H₂₃F₆N₅O₄S
• Molecular Weight: 615.56 g/mol
• Exact Mass: 615.14
• IUPAC Name: 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(-c2csc3ncnc(N4CCN(c5ccncc5)CC4)c23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H21N5S.2C2HF3O2/c1-16-2-4-17(5-3-16)19-14-28-22-20(19)21(24-15-25-22)27-12-10-26(11-13-27)18-6-8-23-9-7-18;2*3-2(4,5)1(6)7/h2-9,14-15H,10-13H2,1H3;2*(H,6,7)
• InChIKey: RAAUWHLWXMJJTG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.56
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 53239860) is 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(-c2csc3ncnc(N4CCN(c5ccncc5)CC4)c23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RAAUWHLWXMJJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5S.2C2HF3O2/c1-16-2-4-17(5-3-16)19-14-28-22-20(19)21(24-15-25-22)27-12-10-26(11-13-27)18-6-8-23-9-7-18;2*3-2(4,5)1(6)7/h2-9,14-15H,10-13H2,1H3;2*(H,6,7).

What are the key properties of 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 615.56 g/mol, XLogP of 5.65, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53239860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53239860 — identifiers, structure, computed properties (public domain)

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