(E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C26H22BrN7O2S — CID 167459235

About (E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

(E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 167459235) has the molecular formula C26H22BrN7O2S and a molecular weight of 576.48 g/mol. Its IUPAC name is (E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• PubChem CID: 167459235
• Molecular Formula: C26H22BrN7O2S
• Molecular Weight: 576.48 g/mol
• Exact Mass: 575.07
• IUPAC Name: (E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• SMILES: Cc1cc(Nc2ncnc3sc4c(c23)CCN(C(=O)/C=C/CBr)C4)ccc1Oc1ccc2ncnn2c1
• InChI: InChI=1S/C26H22BrN7O2S/c1-16-11-17(4-6-20(16)36-18-5-7-22-28-15-31-34(22)12-18)32-25-24-19-8-10-33(23(35)3-2-9-27)13-21(19)37-26(24)30-14-29-25/h2-7,11-12,14-15H,8-10,13H2,1H3,(H,29,30,32)/b3-2+
• InChIKey: IZOXZMOVQNAPQS-NSCUHMNNSA-N
• XLogP: 5.41
• TPSA: 97.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.48
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The IUPAC name of (E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 167459235) is (E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is Cc1cc(Nc2ncnc3sc4c(c23)CCN(C(=O)/C=C/CBr)C4)ccc1Oc1ccc2ncnn2c1.

What is the InChIKey of (E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The InChIKey is IZOXZMOVQNAPQS-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H22BrN7O2S/c1-16-11-17(4-6-20(16)36-18-5-7-22-28-15-31-34(22)12-18)32-25-24-19-8-10-33(23(35)3-2-9-27)13-21(19)37-26(24)30-14-29-25/h2-7,11-12,14-15H,8-10,13H2,1H3,(H,29,30,32)/b3-2+.

What are the key properties of (E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

(E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 576.48 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-bromo-1-[3-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 167459235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).