[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone

C26H21FN6O3S — CID 58485956

About [7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone

[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone (PubChem CID 58485956) has the molecular formula C26H21FN6O3S and a molecular weight of 516.56 g/mol. Its IUPAC name is [7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone
• PubChem CID: 58485956
• Molecular Formula: C26H21FN6O3S
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.14
• IUPAC Name: [7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone
• SMILES: CNc1ncnc2c1c(C(=O)c1ccc(Cc3ccc(C)nc3)nc1F)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H21FN6O3S/c1-16-8-9-17(13-29-16)12-18-10-11-20(24(27)32-18)23(34)21-14-33(26-22(21)25(28-2)30-15-31-26)37(35,36)19-6-4-3-5-7-19/h3-11,13-15H,12H2,1-2H3,(H,28,30,31)
• InChIKey: SREYEBKNBNDYRJ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 119.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone?

The IUPAC name of [7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone (CID 58485956) is [7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone.

What is the SMILES notation for [7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone?

The canonical SMILES for [7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone is CNc1ncnc2c1c(C(=O)c1ccc(Cc3ccc(C)nc3)nc1F)cn2S(=O)(=O)c1ccccc1.

What is the InChIKey of [7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone?

The InChIKey is SREYEBKNBNDYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O3S/c1-16-8-9-17(13-29-16)12-18-10-11-20(24(27)32-18)23(34)21-14-33(26-22(21)25(28-2)30-15-31-26)37(35,36)19-6-4-3-5-7-19/h3-11,13-15H,12H2,1-2H3,(H,28,30,31).

What are the key properties of [7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone?

[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone has a molecular weight of 516.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-[2-fluoro-6-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]methanone is sourced from PubChem (CID 58485956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).