5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C30H31ClN8O — CID 171065994

About 5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171065994) has the molecular formula C30H31ClN8O and a molecular weight of 555.09 g/mol. Its IUPAC name is 5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 171065994
• Molecular Formula: C30H31ClN8O
• Molecular Weight: 555.09 g/mol
• Exact Mass: 554.23
• IUPAC Name: 5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc1ccc(-c3cnccn3)c(Cl)c1)c1ccncc12
• InChI: InChI=1S/C30H31ClN8O/c31-26-15-20(3-5-24(26)28-19-36-12-13-37-28)17-34-9-2-1-8-33-11-14-38-30-23-7-10-35-18-25(23)22-6-4-21(29(32)40)16-27(22)39-30/h3-7,10,12-13,15-16,18-19,33-34H,1-2,8-9,11,14,17H2,(H2,32,40)(H,38,39)
• InChIKey: KSPHLQJHNXWQFY-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 130.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.09
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171065994) is 5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

What is the SMILES notation for 5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The canonical SMILES for 5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc1ccc(-c3cnccn3)c(Cl)c1)c1ccncc12.

What is the InChIKey of 5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The InChIKey is KSPHLQJHNXWQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN8O/c31-26-15-20(3-5-24(26)28-19-36-12-13-37-28)17-34-9-2-1-8-33-11-14-38-30-23-7-10-35-18-25(23)22-6-4-21(29(32)40)16-27(22)39-30/h3-7,10,12-13,15-16,18-19,33-34H,1-2,8-9,11,14,17H2,(H2,32,40)(H,38,39).

What are the key properties of 5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 555.09 g/mol, XLogP of 4.56, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(3-chloro-4-pyrazin-2-ylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171065994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).