2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid

C28H25ClF3N5O4S — CID 67359372

About 2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid

2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 67359372) has the molecular formula C28H25ClF3N5O4S and a molecular weight of 620.05 g/mol. Its IUPAC name is 2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid
• PubChem CID: 67359372
• Molecular Formula: C28H25ClF3N5O4S
• Molecular Weight: 620.05 g/mol
• Exact Mass: 619.13
• IUPAC Name: 2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.OCCNCCc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
• InChI: InChI=1S/C26H24ClN5O2S.C2HF3O2/c27-21-14-18(5-7-22(21)34-15-19-3-1-2-9-29-19)32-25-24-20-6-4-17(8-10-28-11-12-33)13-23(20)35-26(24)31-16-30-25;3-2(4,5)1(6)7/h1-7,9,13-14,16,28,33H,8,10-12,15H2,(H,30,31,32);(H,6,7)
• InChIKey: OIIIANQDXPBAGL-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 129.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.05
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid (CID 67359372) is 2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCCNCCc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.

What is the InChIKey of 2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid?

The InChIKey is OIIIANQDXPBAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2S.C2HF3O2/c27-21-14-18(5-7-22(21)34-15-19-3-1-2-9-29-19)32-25-24-20-6-4-17(8-10-28-11-12-33)13-23(20)35-26(24)31-16-30-25;3-2(4,5)1(6)7/h1-7,9,13-14,16,28,33H,8,10-12,15H2,(H,30,31,32);(H,6,7).

What are the key properties of 2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid?

2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 620.05 g/mol, XLogP of 5.97, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67359372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).