2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

C27H25ClN6O4 — CID 69171077

About 2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (PubChem CID 69171077) has the molecular formula C27H25ClN6O4 and a molecular weight of 532.99 g/mol. Its IUPAC name is 2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.

Molecular Properties

• Compound Name: 2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
• PubChem CID: 69171077
• Molecular Formula: C27H25ClN6O4
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.16
• IUPAC Name: 2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
• SMILES: COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)COc5cc(Cl)ccn5)c4)cc3c2cc1OC
• InChI: InChI=1S/C27H25ClN6O4/c1-35-24-8-20-19-7-22(34-27(30)21(19)12-33-23(20)9-25(24)36-2)15-5-18(11-31-10-15)37-13-17(29)14-38-26-6-16(28)3-4-32-26/h3-12,17H,13-14,29H2,1-2H3,(H2,30,34)/t17-/m1/s1
• InChIKey: BYEIVDWDBARBMT-QGZVFWFLSA-N
• XLogP: 4.28
• TPSA: 140.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	4.28
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-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?

The IUPAC name of 2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (CID 69171077) is 2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.

What is the SMILES notation for 2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?

The canonical SMILES for 2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)COc5cc(Cl)ccn5)c4)cc3c2cc1OC.

What is the InChIKey of 2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?

The InChIKey is BYEIVDWDBARBMT-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H25ClN6O4/c1-35-24-8-20-19-7-22(34-27(30)21(19)12-33-23(20)9-25(24)36-2)15-5-18(11-31-10-15)37-13-17(29)14-38-26-6-16(28)3-4-32-26/h3-12,17H,13-14,29H2,1-2H3,(H2,30,34)/t17-/m1/s1.

What are the key properties of 2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?

2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine has a molecular weight of 532.99 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is sourced from PubChem (CID 69171077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).