5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C31H33FN8O — CID 77223682

About 5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 77223682) has the molecular formula C31H33FN8O and a molecular weight of 552.66 g/mol. Its IUPAC name is 5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
• PubChem CID: 77223682
• Molecular Formula: C31H33FN8O
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.28
• IUPAC Name: 5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
• SMILES: CC(NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(NCCCN(C)C)cn2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C31H33FN8O/c1-21(24-9-11-26(32)12-10-24)39-31(41)27-15-23(16-33)18-38-30(27)37-17-22-5-7-25(8-6-22)28-19-36-29(20-35-28)34-13-4-14-40(2)3/h5-12,15,18-21H,4,13-14,17H2,1-3H3,(H,34,36)(H,37,38)(H,39,41)
• InChIKey: UWSSENCBMFTAJN-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 118.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The IUPAC name of 5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 77223682) is 5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is CC(NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(NCCCN(C)C)cn2)cc1)c1ccc(F)cc1.

What is the InChIKey of 5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The InChIKey is UWSSENCBMFTAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O/c1-21(24-9-11-26(32)12-10-24)39-31(41)27-15-23(16-33)18-38-30(27)37-17-22-5-7-25(8-6-22)28-19-36-29(20-35-28)34-13-4-14-40(2)3/h5-12,15,18-21H,4,13-14,17H2,1-3H3,(H,34,36)(H,37,38)(H,39,41).

What are the key properties of 5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 552.66 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 77223682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).