4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]-methylamino]butan-1-ol;2,2,2-trifluoroacetic acid

C27H30F3N5O3S — CID 87070409

About 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]-methylamino]butan-1-ol;2,2,2-trifluoroacetic acid

4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]-methylamino]butan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 87070409) has the molecular formula C27H30F3N5O3S and a molecular weight of 561.63 g/mol. Its IUPAC name is 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]-methylamino]butan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]-methylamino]butan-1-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 87070409
• Molecular Formula: C27H30F3N5O3S
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.20
• IUPAC Name: 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]-methylamino]butan-1-ol;2,2,2-trifluoroacetic acid
• SMILES: CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N(C)CCCCO)n3)sc2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29N5OS.C2HF3O2/c1-3-18-11-12-21-22(16-18)32-25(27-21)29-23-17-20(15-19-9-5-4-6-10-19)26-24(28-23)30(2)13-7-8-14-31;3-2(4,5)1(6)7/h4-6,9-12,16-17,31H,3,7-8,13-15H2,1-2H3,(H,26,27,28,29);(H,6,7)
• InChIKey: UDOMGFINHJBNJK-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 111.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]-methylamino]butan-1-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]-methylamino]butan-1-ol;2,2,2-trifluoroacetic acid (CID 87070409) is 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]-methylamino]butan-1-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]-methylamino]butan-1-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]-methylamino]butan-1-ol;2,2,2-trifluoroacetic acid is CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N(C)CCCCO)n3)sc2c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]-methylamino]butan-1-ol;2,2,2-trifluoroacetic acid?

The InChIKey is UDOMGFINHJBNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS.C2HF3O2/c1-3-18-11-12-21-22(16-18)32-25(27-21)29-23-17-20(15-19-9-5-4-6-10-19)26-24(28-23)30(2)13-7-8-14-31;3-2(4,5)1(6)7/h4-6,9-12,16-17,31H,3,7-8,13-15H2,1-2H3,(H,26,27,28,29);(H,6,7).

What are the key properties of 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]-methylamino]butan-1-ol;2,2,2-trifluoroacetic acid?

4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]-methylamino]butan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 561.63 g/mol, XLogP of 5.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-benzyl-6-[(6-ethyl-1,3-benzothiazol-2-yl)amino]pyrimidin-2-yl]-methylamino]butan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87070409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).