N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid

C27H34F3N3O4 — CID 137479063

About N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid

N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid (PubChem CID 137479063) has the molecular formula C27H34F3N3O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 137479063
• Molecular Formula: C27H34F3N3O4
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.25
• IUPAC Name: N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid
• SMILES: CCC(C)Nc1c2ccccc2nc2cc(OCCCN3CCCC3)c(OC)cc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33N3O2.C2HF3O2/c1-4-18(2)26-25-19-10-5-6-11-21(19)27-22-17-24(23(29-3)16-20(22)25)30-15-9-14-28-12-7-8-13-28;3-2(4,5)1(6)7/h5-6,10-11,16-18H,4,7-9,12-15H2,1-3H3,(H,26,27);(H,6,7)
• InChIKey: PYFGPYNFHUGQBB-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid (CID 137479063) is N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid is CCC(C)Nc1c2ccccc2nc2cc(OCCCN3CCCC3)c(OC)cc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid?

The InChIKey is PYFGPYNFHUGQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2.C2HF3O2/c1-4-18(2)26-25-19-10-5-6-11-21(19)27-22-17-24(23(29-3)16-20(22)25)30-15-9-14-28-12-7-8-13-28;3-2(4,5)1(6)7/h5-6,10-11,16-18H,4,7-9,12-15H2,1-3H3,(H,26,27);(H,6,7).

What are the key properties of N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid?

N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid has a molecular weight of 521.58 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137479063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).