2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

C31H33N7O3 — CID 69189015

About 2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (PubChem CID 69189015) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.

Molecular Properties

• Compound Name: 2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
• PubChem CID: 69189015
• Molecular Formula: C31H33N7O3
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.26
• IUPAC Name: 2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
• SMILES: COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)CN5CCCC5c5ccncc5)c4)cc3c2cc1OC
• InChI: InChI=1S/C31H33N7O3/c1-39-29-12-24-23-11-26(37-31(33)25(23)16-36-27(24)13-30(29)40-2)20-10-22(15-35-14-20)41-18-21(32)17-38-9-3-4-28(38)19-5-7-34-8-6-19/h5-8,10-16,21,28H,3-4,9,17-18,32H2,1-2H3,(H2,33,37)/t21-,28?/m0/s1
• InChIKey: FKLLTWNSBLZPTO-QDLLFRBVSA-N
• XLogP: 4.38
• TPSA: 134.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?

The IUPAC name of 2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (CID 69189015) is 2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.

What is the SMILES notation for 2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?

The canonical SMILES for 2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)CN5CCCC5c5ccncc5)c4)cc3c2cc1OC.

What is the InChIKey of 2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?

The InChIKey is FKLLTWNSBLZPTO-QDLLFRBVSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-39-29-12-24-23-11-26(37-31(33)25(23)16-36-27(24)13-30(29)40-2)20-10-22(15-35-14-20)41-18-21(32)17-38-9-3-4-28(38)19-5-7-34-8-6-19/h5-8,10-16,21,28H,3-4,9,17-18,32H2,1-2H3,(H2,33,37)/t21-,28?/m0/s1.

What are the key properties of 2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?

2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine has a molecular weight of 551.65 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2S)-2-amino-3-(2-pyridin-4-ylpyrrolidin-1-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is sourced from PubChem (CID 69189015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).