(2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine

C30H31FN6O3 — CID 69233817

About (2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine

(2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine (PubChem CID 69233817) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is (2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine.

Molecular Properties

• Compound Name: (2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine
• PubChem CID: 69233817
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: (2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine
• SMILES: COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)CN(C)Cc5cccc(F)c5)c4)cc3c2cc1OC
• InChI: InChI=1S/C30H31FN6O3/c1-37(15-18-5-4-6-20(31)7-18)16-21(32)17-40-22-8-19(12-34-13-22)26-9-23-24-10-28(38-2)29(39-3)11-27(24)35-14-25(23)30(33)36-26/h4-14,21H,15-17,32H2,1-3H3,(H2,33,36)/t21-/m0/s1
• InChIKey: UYXBRWDJGHHIAC-NRFANRHFSA-N
• XLogP: 4.42
• TPSA: 121.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine?

The IUPAC name of (2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine (CID 69233817) is (2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine.

What is the SMILES notation for (2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine?

The canonical SMILES for (2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine is COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)CN(C)Cc5cccc(F)c5)c4)cc3c2cc1OC.

What is the InChIKey of (2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine?

The InChIKey is UYXBRWDJGHHIAC-NRFANRHFSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-37(15-18-5-4-6-20(31)7-18)16-21(32)17-40-22-8-19(12-34-13-22)26-9-23-24-10-28(38-2)29(39-3)11-27(24)35-14-25(23)30(33)36-26/h4-14,21H,15-17,32H2,1-3H3,(H2,33,36)/t21-/m0/s1.

What are the key properties of (2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine?

(2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine has a molecular weight of 542.62 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 69233817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).