4-[2-(2-aminoethoxy)ethoxy]-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one

C28H37N7O4 — CID 147893863

About 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one (PubChem CID 147893863) has the molecular formula C28H37N7O4 and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one.

Molecular Properties

• Compound Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one
• PubChem CID: 147893863
• Molecular Formula: C28H37N7O4
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.29
• IUPAC Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one
• SMILES: COc1cccc2cc(-c3nc(C4CCC(C(=O)CCCOCCOCCN)CC4)n4ncnc(N)c34)[nH]c12
• InChI: InChI=1S/C28H37N7O4/c1-37-23-6-2-4-20-16-21(33-24(20)23)25-26-27(30)31-17-32-35(26)28(34-25)19-9-7-18(8-10-19)22(36)5-3-12-38-14-15-39-13-11-29/h2,4,6,16-19,33H,3,5,7-15,29H2,1H3,(H2,30,31,32)
• InChIKey: ICXKWBXHEFORDF-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 155.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one?

The IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one (CID 147893863) is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one.

What is the SMILES notation for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one?

The canonical SMILES for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one is COc1cccc2cc(-c3nc(C4CCC(C(=O)CCCOCCOCCN)CC4)n4ncnc(N)c34)[nH]c12.

What is the InChIKey of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one?

The InChIKey is ICXKWBXHEFORDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O4/c1-37-23-6-2-4-20-16-21(33-24(20)23)25-26-27(30)31-17-32-35(26)28(34-25)19-9-7-18(8-10-19)22(36)5-3-12-38-14-15-39-13-11-29/h2,4,6,16-19,33H,3,5,7-15,29H2,1H3,(H2,30,31,32).

What are the key properties of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one?

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one has a molecular weight of 535.65 g/mol, XLogP of 3.48, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl]butan-1-one is sourced from PubChem (CID 147893863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).