1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone

C30H36N8O2 — CID 143458525

About 1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone

1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone (PubChem CID 143458525) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone
• PubChem CID: 143458525
• Molecular Formula: C30H36N8O2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.30
• IUPAC Name: 1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone
• SMILES: CN(CCO)CC(=O)N1CCC(c2cc(-c3ccc(/C=N/Cc4ccccc4)c(N)c3)c3c(N)ncnn23)CC1
• InChI: InChI=1S/C30H36N8O2/c1-36(13-14-39)19-28(40)37-11-9-22(10-12-37)27-16-25(29-30(32)34-20-35-38(27)29)23-7-8-24(26(31)15-23)18-33-17-21-5-3-2-4-6-21/h2-8,15-16,18,20,22,39H,9-14,17,19,31H2,1H3,(H2,32,34,35)/b33-18+
• InChIKey: ZNTFMWIAXKILCI-DPNNOFEESA-N
• XLogP: 2.81
• TPSA: 138.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone?

The IUPAC name of 1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone (CID 143458525) is 1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone.

What is the SMILES notation for 1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone?

The canonical SMILES for 1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone is CN(CCO)CC(=O)N1CCC(c2cc(-c3ccc(/C=N/Cc4ccccc4)c(N)c3)c3c(N)ncnn23)CC1.

What is the InChIKey of 1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone?

The InChIKey is ZNTFMWIAXKILCI-DPNNOFEESA-N. The full InChI is InChI=1S/C30H36N8O2/c1-36(13-14-39)19-28(40)37-11-9-22(10-12-37)27-16-25(29-30(32)34-20-35-38(27)29)23-7-8-24(26(31)15-23)18-33-17-21-5-3-2-4-6-21/h2-8,15-16,18,20,22,39H,9-14,17,19,31H2,1H3,(H2,32,34,35)/b33-18+.

What are the key properties of 1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone?

1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone has a molecular weight of 540.67 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone is sourced from PubChem (CID 143458525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).