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

C31H36N8O — CID 143458475

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

[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-piperidin-2-ylmethanone (PubChem CID 143458475) has the molecular formula C31H36N8O and a molecular weight of 536.68 g/mol. Its IUPAC name is [4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-piperidin-2-ylmethanone.

Molecular Properties

• Compound Name: [4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-piperidin-2-ylmethanone
• PubChem CID: 143458475
• Molecular Formula: C31H36N8O
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.30
• IUPAC Name: [4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-piperidin-2-ylmethanone
• SMILES: Nc1cc(-c2cc(C3CCN(C(=O)C4CCCCN4)CC3)n3ncnc(N)c23)ccc1/C=N/Cc1ccccc1
• InChI: InChI=1S/C31H36N8O/c32-26-16-23(9-10-24(26)19-34-18-21-6-2-1-3-7-21)25-17-28(39-29(25)30(33)36-20-37-39)22-11-14-38(15-12-22)31(40)27-8-4-5-13-35-27/h1-3,6-7,9-10,16-17,19-20,22,27,35H,4-5,8,11-15,18,32H2,(H2,33,36,37)/b34-19+
• InChIKey: WYEZCSOSZUVBBN-ALQBTCKLSA-N
• XLogP: 4.03
• TPSA: 126.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-piperidin-2-ylmethanone (CID 143458475) is [4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-piperidin-2-ylmethanone.

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

The canonical SMILES for [4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-piperidin-2-ylmethanone is Nc1cc(-c2cc(C3CCN(C(=O)C4CCCCN4)CC3)n3ncnc(N)c23)ccc1/C=N/Cc1ccccc1.

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

The InChIKey is WYEZCSOSZUVBBN-ALQBTCKLSA-N. The full InChI is InChI=1S/C31H36N8O/c32-26-16-23(9-10-24(26)19-34-18-21-6-2-1-3-7-21)25-17-28(39-29(25)30(33)36-20-37-39)22-11-14-38(15-12-22)31(40)27-8-4-5-13-35-27/h1-3,6-7,9-10,16-17,19-20,22,27,35H,4-5,8,11-15,18,32H2,(H2,33,36,37)/b34-19+.

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

[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-piperidin-2-ylmethanone has a molecular weight of 536.68 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-piperidin-2-ylmethanone is sourced from PubChem (CID 143458475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).