2-(3-amino-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-yl-2H-1,6-naphthyridin-7-amine

C26H29FN4O — CID 172846884

About 2-(3-amino-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-yl-2H-1,6-naphthyridin-7-amine

2-(3-amino-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-yl-2H-1,6-naphthyridin-7-amine (PubChem CID 172846884) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-(3-amino-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-yl-2H-1,6-naphthyridin-7-amine.

Molecular Properties

• Compound Name: 2-(3-amino-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-yl-2H-1,6-naphthyridin-7-amine
• PubChem CID: 172846884
• Molecular Formula: C26H29FN4O
• Molecular Weight: 432.54 g/mol
• Exact Mass: 432.23
• IUPAC Name: 2-(3-amino-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-yl-2H-1,6-naphthyridin-7-amine
• SMILES: COc1ccc(CN(C)c2cc3c(cn2)C=CC(c2ccc(F)c(N)c2)N3C(C)C)cc1
• InChI: InChI=1S/C26H29FN4O/c1-17(2)31-24(19-7-11-22(27)23(28)13-19)12-8-20-15-29-26(14-25(20)31)30(3)16-18-5-9-21(32-4)10-6-18/h5-15,17,24H,16,28H2,1-4H3
• InChIKey: XNUUWLQHNBDOOU-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 54.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.54
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-yl-2H-1,6-naphthyridin-7-amine?

The IUPAC name of 2-(3-amino-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-yl-2H-1,6-naphthyridin-7-amine (CID 172846884) is 2-(3-amino-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-yl-2H-1,6-naphthyridin-7-amine.

What is the SMILES notation for 2-(3-amino-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-yl-2H-1,6-naphthyridin-7-amine?

The canonical SMILES for 2-(3-amino-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-yl-2H-1,6-naphthyridin-7-amine is COc1ccc(CN(C)c2cc3c(cn2)C=CC(c2ccc(F)c(N)c2)N3C(C)C)cc1.

What is the InChIKey of 2-(3-amino-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-yl-2H-1,6-naphthyridin-7-amine?

The InChIKey is XNUUWLQHNBDOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-17(2)31-24(19-7-11-22(27)23(28)13-19)12-8-20-15-29-26(14-25(20)31)30(3)16-18-5-9-21(32-4)10-6-18/h5-15,17,24H,16,28H2,1-4H3.

What are the key properties of 2-(3-amino-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-yl-2H-1,6-naphthyridin-7-amine?

2-(3-amino-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-yl-2H-1,6-naphthyridin-7-amine has a molecular weight of 432.54 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-yl-2H-1,6-naphthyridin-7-amine is sourced from PubChem (CID 172846884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).