(E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one

C34H38N8O3 — CID 170967258

About (E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one

(E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one (PubChem CID 170967258) has the molecular formula C34H38N8O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is (E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one
• PubChem CID: 170967258
• Molecular Formula: C34H38N8O3
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.31
• IUPAC Name: (E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one
• SMILES: COC1CN(C/C=C/C(=O)N2CCC(c3ccn4ncnc(Nc5ccc(Oc6ccc7c(c6)ncn7C)c(C)c5)c34)CC2)C1
• InChI: InChI=1S/C34H38N8O3/c1-23-17-25(6-9-31(23)45-26-7-8-30-29(18-26)36-22-39(30)2)38-34-33-28(12-16-42(33)37-21-35-34)24-10-14-41(15-11-24)32(43)5-4-13-40-19-27(20-40)44-3/h4-9,12,16-18,21-22,24,27H,10-11,13-15,19-20H2,1-3H3,(H,35,37,38)/b5-4+
• InChIKey: OZPQVYAZVIDTQQ-SNAWJCMRSA-N
• XLogP: 5.05
• TPSA: 102.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one (CID 170967258) is (E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one is COC1CN(C/C=C/C(=O)N2CCC(c3ccn4ncnc(Nc5ccc(Oc6ccc7c(c6)ncn7C)c(C)c5)c34)CC2)C1.

What is the InChIKey of (E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one?

The InChIKey is OZPQVYAZVIDTQQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C34H38N8O3/c1-23-17-25(6-9-31(23)45-26-7-8-30-29(18-26)36-22-39(30)2)38-34-33-28(12-16-42(33)37-21-35-34)24-10-14-41(15-11-24)32(43)5-4-13-40-19-27(20-40)44-3/h4-9,12,16-18,21-22,24,27H,10-11,13-15,19-20H2,1-3H3,(H,35,37,38)/b5-4+.

What are the key properties of (E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one?

(E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 606.73 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 170967258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).