5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)

C25H34F6N6O7 — CID 87955544

About 5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)

5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87955544) has the molecular formula C25H34F6N6O7 and a molecular weight of 644.57 g/mol. Its IUPAC name is 5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87955544
• Molecular Formula: C25H34F6N6O7
• Molecular Weight: 644.57 g/mol
• Exact Mass: 644.24
• IUPAC Name: 5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: C[C@@H]1CNCCN1c1nccnc1OCCOc1cccnc1OCCCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H32N6O3.2C2HF3O2/c1-17-16-23-11-12-27(17)19-21(26-10-9-24-19)30-15-14-28-18-6-5-8-25-20(18)29-13-4-2-3-7-22;2*3-2(4,5)1(6)7/h5-6,8-10,17,23H,2-4,7,11-16,22H2,1H3;2*(H,6,7)/t17-;;/m1../s1
• InChIKey: ZEJFSCCJGHLXEX-ZEECNFPPSA-N
• XLogP: 2.90
• TPSA: 182.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.57
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid) (CID 87955544) is 5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid) is C[C@@H]1CNCCN1c1nccnc1OCCOc1cccnc1OCCCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZEJFSCCJGHLXEX-ZEECNFPPSA-N. The full InChI is InChI=1S/C21H32N6O3.2C2HF3O2/c1-17-16-23-11-12-27(17)19-21(26-10-9-24-19)30-15-14-28-18-6-5-8-25-20(18)29-13-4-2-3-7-22;2*3-2(4,5)1(6)7/h5-6,8-10,17,23H,2-4,7,11-16,22H2,1H3;2*(H,6,7)/t17-;;/m1../s1.

What are the key properties of 5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid)?

5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 644.57 g/mol, XLogP of 2.90, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[2-[3-[(2R)-2-methylpiperazin-1-yl]pyrazin-2-yl]oxyethoxy]-2-pyridinyl]oxy]pentan-1-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87955544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).