2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine

C20H25Cl3N6O4Si — CID 170590010

About 2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine

2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 170590010) has the molecular formula C20H25Cl3N6O4Si and a molecular weight of 547.90 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 170590010
• Molecular Formula: C20H25Cl3N6O4Si
• Molecular Weight: 547.90 g/mol
• Exact Mass: 546.08
• IUPAC Name: 2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C[Si](C)(C)CCOCn1cc(Cl)c2c(NCCCOc3nc(Cl)ccc3[N+](=O)[O-])nc(Cl)nc21
• InChI: InChI=1S/C20H25Cl3N6O4Si/c1-34(2,3)10-9-32-12-28-11-13(21)16-17(26-20(23)27-18(16)28)24-7-4-8-33-19-14(29(30)31)5-6-15(22)25-19/h5-6,11H,4,7-10,12H2,1-3H3,(H,24,26,27)
• InChIKey: DFSYQOFSIUADGA-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.90
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 170590010) is 2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine is C[Si](C)(C)CCOCn1cc(Cl)c2c(NCCCOc3nc(Cl)ccc3[N+](=O)[O-])nc(Cl)nc21.

What is the InChIKey of 2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is DFSYQOFSIUADGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl3N6O4Si/c1-34(2,3)10-9-32-12-28-11-13(21)16-17(26-20(23)27-18(16)28)24-7-4-8-33-19-14(29(30)31)5-6-15(22)25-19/h5-6,11H,4,7-10,12H2,1-3H3,(H,24,26,27).

What are the key properties of 2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 547.90 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[3-[(6-chloro-3-nitro-2-pyridinyl)oxy]propyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170590010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).