7-cyclobutyl-5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C25H32F2N8O — CID 177156791

About 7-cyclobutyl-5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

7-cyclobutyl-5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 177156791) has the molecular formula C25H32F2N8O and a molecular weight of 498.58 g/mol. Its IUPAC name is 7-cyclobutyl-5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 7-cyclobutyl-5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 177156791
• Molecular Formula: C25H32F2N8O
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.27
• IUPAC Name: 7-cyclobutyl-5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: [H]/N=N/c1ccc(-c2c(F)c(C3CCC3)n3nc(NC4CCN(C)CC4)nc(OC)c23)cc1NCCF
• InChI: InChI=1S/C25H32F2N8O/c1-34-12-8-17(9-13-34)30-25-31-24(36-2)23-20(21(27)22(35(23)33-25)15-4-3-5-15)16-6-7-18(32-28)19(14-16)29-11-10-26/h6-7,14-15,17,28-29H,3-5,8-13H2,1-2H3,(H,30,33)/b32-28+
• InChIKey: GYIMHBRYMUFWBC-VEWQFJOQSA-N
• XLogP: 5.36
• TPSA: 102.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-cyclobutyl-5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 7-cyclobutyl-5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 177156791) is 7-cyclobutyl-5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 7-cyclobutyl-5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 7-cyclobutyl-5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is [H]/N=N/c1ccc(-c2c(F)c(C3CCC3)n3nc(NC4CCN(C)CC4)nc(OC)c23)cc1NCCF.

What is the InChIKey of 7-cyclobutyl-5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is GYIMHBRYMUFWBC-VEWQFJOQSA-N. The full InChI is InChI=1S/C25H32F2N8O/c1-34-12-8-17(9-13-34)30-25-31-24(36-2)23-20(21(27)22(35(23)33-25)15-4-3-5-15)16-6-7-18(32-28)19(14-16)29-11-10-26/h6-7,14-15,17,28-29H,3-5,8-13H2,1-2H3,(H,30,33)/b32-28+.

What are the key properties of 7-cyclobutyl-5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?

7-cyclobutyl-5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 498.58 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclobutyl-5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 177156791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).