4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C25H31N6O4P — CID 162354487

About 4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 162354487) has the molecular formula C25H31N6O4P and a molecular weight of 510.54 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 162354487
• Molecular Formula: C25H31N6O4P
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.21
• IUPAC Name: 4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• SMILES: COCCNc1cc(Nc2ccc(P3(=O)CCN(C4COC4)CC3)cc2OC)nc2[nH]cc(C#N)c12
• InChI: InChI=1S/C25H31N6O4P/c1-33-8-5-27-21-12-23(30-25-24(21)17(13-26)14-28-25)29-20-4-3-19(11-22(20)34-2)36(32)9-6-31(7-10-36)18-15-35-16-18/h3-4,11-12,14,18H,5-10,15-16H2,1-2H3,(H3,27,28,29,30)
• InChIKey: LKIFDEHTCLPKTP-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 124.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The IUPAC name of 4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 162354487) is 4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for 4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The canonical SMILES for 4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is COCCNc1cc(Nc2ccc(P3(=O)CCN(C4COC4)CC3)cc2OC)nc2[nH]cc(C#N)c12.

What is the InChIKey of 4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The InChIKey is LKIFDEHTCLPKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N6O4P/c1-33-8-5-27-21-12-23(30-25-24(21)17(13-26)14-28-25)29-20-4-3-19(11-22(20)34-2)36(32)9-6-31(7-10-36)18-15-35-16-18/h3-4,11-12,14,18H,5-10,15-16H2,1-2H3,(H3,27,28,29,30).

What are the key properties of 4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 510.54 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxyethylamino)-6-[2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 162354487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).