N-[4-[[2-aminoethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]acetamide

C27H32F3N7O — CID 144640810

About N-[4-[[2-aminoethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]acetamide

N-[4-[[2-aminoethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]acetamide (PubChem CID 144640810) has the molecular formula C27H32F3N7O and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[4-[[2-aminoethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-aminoethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]acetamide
• PubChem CID: 144640810
• Molecular Formula: C27H32F3N7O
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.26
• IUPAC Name: N-[4-[[2-aminoethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]acetamide
• SMILES: [H]/N=C/c1cc(-c2ccc(NCC(=O)Nc3ccc(CN(CCC)CCN)c(C(F)(F)F)c3)cc2)cnc1N
• InChI: InChI=1S/C27H32F3N7O/c1-2-10-37(11-9-31)17-19-5-8-23(13-24(19)27(28,29)30)36-25(38)16-34-22-6-3-18(4-7-22)21-12-20(14-32)26(33)35-15-21/h3-8,12-15,32,34H,2,9-11,16-17,31H2,1H3,(H2,33,35)(H,36,38)/b32-14+
• InChIKey: JJICDSKUTPNRMA-HIWRWHBISA-N
• XLogP: 4.57
• TPSA: 133.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-aminoethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]acetamide?

The IUPAC name of N-[4-[[2-aminoethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]acetamide (CID 144640810) is N-[4-[[2-aminoethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]acetamide.

What is the SMILES notation for N-[4-[[2-aminoethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]acetamide?

The canonical SMILES for N-[4-[[2-aminoethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]acetamide is [H]/N=C/c1cc(-c2ccc(NCC(=O)Nc3ccc(CN(CCC)CCN)c(C(F)(F)F)c3)cc2)cnc1N.

What is the InChIKey of N-[4-[[2-aminoethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]acetamide?

The InChIKey is JJICDSKUTPNRMA-HIWRWHBISA-N. The full InChI is InChI=1S/C27H32F3N7O/c1-2-10-37(11-9-31)17-19-5-8-23(13-24(19)27(28,29)30)36-25(38)16-34-22-6-3-18(4-7-22)21-12-20(14-32)26(33)35-15-21/h3-8,12-15,32,34H,2,9-11,16-17,31H2,1H3,(H2,33,35)(H,36,38)/b32-14+.

What are the key properties of N-[4-[[2-aminoethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]acetamide?

N-[4-[[2-aminoethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]acetamide has a molecular weight of 527.60 g/mol, XLogP of 4.57, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-aminoethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]acetamide is sourced from PubChem (CID 144640810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).