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

C32H38N8O — CID 143458511

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-pyrrolidin-1-ylpropan-1-one

1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one (PubChem CID 143458511) has the molecular formula C32H38N8O and a molecular weight of 550.71 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-pyrrolidin-1-ylpropan-1-one.

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-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 143458511
• Molecular Formula: C32H38N8O
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.32
• 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-pyrrolidin-1-ylpropan-1-one
• SMILES: CC(C(=O)N1CCC(c2cc(-c3ccc(/C=N/Cc4ccccc4)c(N)c3)c3c(N)ncnn23)CC1)N1CCCC1
• InChI: InChI=1S/C32H38N8O/c1-22(38-13-5-6-14-38)32(41)39-15-11-24(12-16-39)29-18-27(30-31(34)36-21-37-40(29)30)25-9-10-26(28(33)17-25)20-35-19-23-7-3-2-4-8-23/h2-4,7-10,17-18,20-22,24H,5-6,11-16,19,33H2,1H3,(H2,34,36,37)/b35-20+
• InChIKey: LJQJNMINHXEZOR-JEPNHJGPSA-N
• XLogP: 4.37
• TPSA: 118.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
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 1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one?

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-pyrrolidin-1-ylpropan-1-one (CID 143458511) 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-pyrrolidin-1-ylpropan-1-one.

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-pyrrolidin-1-ylpropan-1-one?

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-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCC(c2cc(-c3ccc(/C=N/Cc4ccccc4)c(N)c3)c3c(N)ncnn23)CC1)N1CCCC1.

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-pyrrolidin-1-ylpropan-1-one?

The InChIKey is LJQJNMINHXEZOR-JEPNHJGPSA-N. The full InChI is InChI=1S/C32H38N8O/c1-22(38-13-5-6-14-38)32(41)39-15-11-24(12-16-39)29-18-27(30-31(34)36-21-37-40(29)30)25-9-10-26(28(33)17-25)20-35-19-23-7-3-2-4-8-23/h2-4,7-10,17-18,20-22,24H,5-6,11-16,19,33H2,1H3,(H2,34,36,37)/b35-20+.

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-pyrrolidin-1-ylpropan-1-one?

1-[4-[4-amino-5-[3-amino-4-(benzyliminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one has a molecular weight of 550.71 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 143458511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).