N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

C28H31F3N8O — CID 144888620

About N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 144888620) has the molecular formula C28H31F3N8O and a molecular weight of 552.61 g/mol. Its IUPAC name is N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
• PubChem CID: 144888620
• Molecular Formula: C28H31F3N8O
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.26
• IUPAC Name: N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
• SMILES: CNc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.[H]/N=C/c1cc(C#Cc2ccnc(NC=O)c2)cnc1N
• InChI: InChI=1S/C14H20F3N3.C14H11N5O/c1-18-12-4-3-11(13(9-12)14(15,16)17)10-20-7-5-19(2)6-8-20;15-7-12-5-11(8-18-14(12)16)2-1-10-3-4-17-13(6-10)19-9-20/h3-4,9,18H,5-8,10H2,1-2H3;3-9,15H,(H2,16,18)(H,17,19,20)/b;15-7+
• InChIKey: ZRMRZXXFEVIXLO-GXBBCAPKSA-N
• XLogP: 3.52
• TPSA: 123.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?

The IUPAC name of N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (CID 144888620) is N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline.

What is the SMILES notation for N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?

The canonical SMILES for N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline is CNc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.[H]/N=C/c1cc(C#Cc2ccnc(NC=O)c2)cnc1N.

What is the InChIKey of N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?

The InChIKey is ZRMRZXXFEVIXLO-GXBBCAPKSA-N. The full InChI is InChI=1S/C14H20F3N3.C14H11N5O/c1-18-12-4-3-11(13(9-12)14(15,16)17)10-20-7-5-19(2)6-8-20;15-7-12-5-11(8-18-14(12)16)2-1-10-3-4-17-13(6-10)19-9-20/h3-4,9,18H,5-8,10H2,1-2H3;3-9,15H,(H2,16,18)(H,17,19,20)/b;15-7+.

What are the key properties of N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?

N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 552.61 g/mol, XLogP of 3.52, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 144888620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).