N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide

C28H31FN6O5S — CID 143611859

About N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide

N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide (PubChem CID 143611859) has the molecular formula C28H31FN6O5S and a molecular weight of 582.66 g/mol. Its IUPAC name is N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide
• PubChem CID: 143611859
• Molecular Formula: C28H31FN6O5S
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.21
• IUPAC Name: N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)/N=C(\N)CN2CCC(Oc3ncnc4c3CCN4c3ccc(S(C)(=O)=O)cc3F)CC2)cc1
• InChI: InChI=1S/C28H31FN6O5S/c1-39-19-5-3-18(4-6-19)27(36)33-25(30)16-34-12-9-20(10-13-34)40-28-22-11-14-35(26(22)31-17-32-28)24-8-7-21(15-23(24)29)41(2,37)38/h3-8,15,17,20H,9-14,16H2,1-2H3,(H2,30,33,36)
• InChIKey: GQHKRYMMQZUFNE-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 140.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide?

The IUPAC name of N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide (CID 143611859) is N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide.

What is the SMILES notation for N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide?

The canonical SMILES for N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide is COc1ccc(C(=O)/N=C(\N)CN2CCC(Oc3ncnc4c3CCN4c3ccc(S(C)(=O)=O)cc3F)CC2)cc1.

What is the InChIKey of N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide?

The InChIKey is GQHKRYMMQZUFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O5S/c1-39-19-5-3-18(4-6-19)27(36)33-25(30)16-34-12-9-20(10-13-34)40-28-22-11-14-35(26(22)31-17-32-28)24-8-7-21(15-23(24)29)41(2,37)38/h3-8,15,17,20H,9-14,16H2,1-2H3,(H2,30,33,36).

What are the key properties of N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide?

N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide has a molecular weight of 582.66 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide is sourced from PubChem (CID 143611859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).