2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C24H24ClF3N6O3S — CID 66736249

About 2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 66736249) has the molecular formula C24H24ClF3N6O3S and a molecular weight of 569.01 g/mol. Its IUPAC name is 2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 66736249
• Molecular Formula: C24H24ClF3N6O3S
• Molecular Weight: 569.01 g/mol
• Exact Mass: 568.13
• IUPAC Name: 2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• SMILES: Nc1ccc(N2CCN(c3nc4c(c(Nc5cccc(Cl)c5)n3)S(=O)CC4)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23ClN6OS.C2HF3O2/c23-15-2-1-3-17(14-15)25-21-20-19(8-13-31(20)30)26-22(27-21)29-11-9-28(10-12-29)18-6-4-16(24)5-7-18;3-2(4,5)1(6)7/h1-7,14H,8-13,24H2,(H,25,26,27);(H,6,7)
• InChIKey: QHFQRNUQMGKIIO-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.01
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 66736249) is 2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is Nc1ccc(N2CCN(c3nc4c(c(Nc5cccc(Cl)c5)n3)S(=O)CC4)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The InChIKey is QHFQRNUQMGKIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6OS.C2HF3O2/c23-15-2-1-3-17(14-15)25-21-20-19(8-13-31(20)30)26-22(27-21)29-11-9-28(10-12-29)18-6-4-16(24)5-7-18;3-2(4,5)1(6)7/h1-7,14H,8-13,24H2,(H,25,26,27);(H,6,7).

What are the key properties of 2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 569.01 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66736249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).