2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid

C20H21F2N5O2S — CID 142296670

About 2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid

2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid (PubChem CID 142296670) has the molecular formula C20H21F2N5O2S and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid.

Molecular Properties

• Compound Name: 2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid
• PubChem CID: 142296670
• Molecular Formula: C20H21F2N5O2S
• Molecular Weight: 433.48 g/mol
• Exact Mass: 433.14
• IUPAC Name: 2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid
• SMILES: C=C(C)CC(C(=O)O)C(C)Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(SC)c1F
• InChI: InChI=1S/C20H21F2N5O2S/c1-9(2)5-12(20(28)29)10(3)25-18-15(22)19(30-4)27-17(26-18)14-8-24-16-13(14)6-11(21)7-23-16/h6-8,10,12H,1,5H2,2-4H3,(H,23,24)(H,28,29)(H,25,26,27)
• InChIKey: ZDTYYXHGGFYMNR-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.48
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid?

The IUPAC name of 2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid (CID 142296670) is 2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid.

What is the SMILES notation for 2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid?

The canonical SMILES for 2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid is C=C(C)CC(C(=O)O)C(C)Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(SC)c1F.

What is the InChIKey of 2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid?

The InChIKey is ZDTYYXHGGFYMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2S/c1-9(2)5-12(20(28)29)10(3)25-18-15(22)19(30-4)27-17(26-18)14-8-24-16-13(14)6-11(21)7-23-16/h6-8,10,12H,1,5H2,2-4H3,(H,23,24)(H,28,29)(H,25,26,27).

What are the key properties of 2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid?

2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid has a molecular weight of 433.48 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid is sourced from PubChem (CID 142296670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).