4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C27H26F6N6O5S — CID 146216301

About 4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 146216301) has the molecular formula C27H26F6N6O5S and a molecular weight of 660.60 g/mol. Its IUPAC name is 4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 146216301
• Molecular Formula: C27H26F6N6O5S
• Molecular Weight: 660.60 g/mol
• Exact Mass: 660.16
• IUPAC Name: 4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(c2ccc(Nc3nc(Oc4cccc(N)c4)c4sccc4n3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24N6OS.2C2HF3O2/c1-28-10-12-29(13-11-28)18-7-5-17(6-8-18)25-23-26-20-9-14-31-21(20)22(27-23)30-19-4-2-3-16(24)15-19;2*3-2(4,5)1(6)7/h2-9,14-15H,10-13,24H2,1H3,(H,25,26,27);2*(H,6,7)
• InChIKey: DUHUHUFBQDOKMH-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.60
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 146216301) is 4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is CN1CCN(c2ccc(Nc3nc(Oc4cccc(N)c4)c4sccc4n3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DUHUHUFBQDOKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS.2C2HF3O2/c1-28-10-12-29(13-11-28)18-7-5-17(6-8-18)25-23-26-20-9-14-31-21(20)22(27-23)30-19-4-2-3-16(24)15-19;2*3-2(4,5)1(6)7/h2-9,14-15H,10-13,24H2,1H3,(H,25,26,27);2*(H,6,7).

What are the key properties of 4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 660.60 g/mol, XLogP of 5.83, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 146216301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).