2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine

C30H30ClFN6O — CID 146688079

About 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine

2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine (PubChem CID 146688079) has the molecular formula C30H30ClFN6O and a molecular weight of 545.06 g/mol. Its IUPAC name is 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine.

Molecular Properties

• Compound Name: 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine
• PubChem CID: 146688079
• Molecular Formula: C30H30ClFN6O
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.22
• IUPAC Name: 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine
• SMILES: COCCN1CCC(/N=C/C(=CN)c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c2)CC1
• InChI: InChI=1S/C30H30ClFN6O/c1-39-12-11-38-9-6-24(7-10-38)36-19-22(16-33)20-13-21(18-34-17-20)26-15-29(27-14-23(31)4-5-28(27)32)37-30-25(26)3-2-8-35-30/h2-5,8,13-19,24H,6-7,9-12,33H2,1H3/b22-16?,36-19+
• InChIKey: PKMKTAKOQWJFHS-APBCVZBGSA-N
• XLogP: 5.63
• TPSA: 89.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
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 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine?

The IUPAC name of 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine (CID 146688079) is 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine.

What is the SMILES notation for 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine?

The canonical SMILES for 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine is COCCN1CCC(/N=C/C(=CN)c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c2)CC1.

What is the InChIKey of 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine?

The InChIKey is PKMKTAKOQWJFHS-APBCVZBGSA-N. The full InChI is InChI=1S/C30H30ClFN6O/c1-39-12-11-38-9-6-24(7-10-38)36-19-22(16-33)20-13-21(18-34-17-20)26-15-29(27-14-23(31)4-5-28(27)32)37-30-25(26)3-2-8-35-30/h2-5,8,13-19,24H,6-7,9-12,33H2,1H3/b22-16?,36-19+.

What are the key properties of 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine?

2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine has a molecular weight of 545.06 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]iminoprop-1-en-1-amine is sourced from PubChem (CID 146688079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).