3-[3-[(6-fluoro-2-pyridinyl)amino]propylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one

C26H30FN7O3 — CID 70321489

About 3-[3-[(6-fluoro-2-pyridinyl)amino]propylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one

3-[3-[(6-fluoro-2-pyridinyl)amino]propylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one (PubChem CID 70321489) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-[3-[(6-fluoro-2-pyridinyl)amino]propylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

• Compound Name: 3-[3-[(6-fluoro-2-pyridinyl)amino]propylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one
• PubChem CID: 70321489
• Molecular Formula: C26H30FN7O3
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.24
• IUPAC Name: 3-[3-[(6-fluoro-2-pyridinyl)amino]propylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one
• SMILES: CCCOCCn1c(=O)c(NCCCNc2cccc(F)n2)nc2ncc(-c3ccc(OC)nc3)cc21
• InChI: InChI=1S/C26H30FN7O3/c1-3-13-37-14-12-34-20-15-19(18-8-9-23(36-2)30-16-18)17-31-24(20)33-25(26(34)35)29-11-5-10-28-22-7-4-6-21(27)32-22/h4,6-9,15-17H,3,5,10-14H2,1-2H3,(H,28,32)(H,29,31,33)
• InChIKey: LFKVBJJZGUXHBC-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-fluoro-2-pyridinyl)amino]propylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?

The IUPAC name of 3-[3-[(6-fluoro-2-pyridinyl)amino]propylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one (CID 70321489) is 3-[3-[(6-fluoro-2-pyridinyl)amino]propylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one.

What is the SMILES notation for 3-[3-[(6-fluoro-2-pyridinyl)amino]propylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?

The canonical SMILES for 3-[3-[(6-fluoro-2-pyridinyl)amino]propylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one is CCCOCCn1c(=O)c(NCCCNc2cccc(F)n2)nc2ncc(-c3ccc(OC)nc3)cc21.

What is the InChIKey of 3-[3-[(6-fluoro-2-pyridinyl)amino]propylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?

The InChIKey is LFKVBJJZGUXHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-3-13-37-14-12-34-20-15-19(18-8-9-23(36-2)30-16-18)17-31-24(20)33-25(26(34)35)29-11-5-10-28-22-7-4-6-21(27)32-22/h4,6-9,15-17H,3,5,10-14H2,1-2H3,(H,28,32)(H,29,31,33).

What are the key properties of 3-[3-[(6-fluoro-2-pyridinyl)amino]propylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one?

3-[3-[(6-fluoro-2-pyridinyl)amino]propylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one has a molecular weight of 507.57 g/mol, XLogP of 3.74, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(6-fluoro-2-pyridinyl)amino]propylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 70321489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).