4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol

C21H19F2N5O2 — CID 86302110

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol (PubChem CID 86302110) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol
• PubChem CID: 86302110
• Molecular Formula: C21H19F2N5O2
• Molecular Weight: 411.41 g/mol
• Exact Mass: 411.15
• IUPAC Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol
• SMILES: Nc1ncc(F)c(-c2cn(C3COC3)c3cnc(C#CC(O)(CF)C4CC4)cc23)n1
• InChI: InChI=1S/C21H19F2N5O2/c22-11-21(29,12-1-2-12)4-3-13-5-15-16(19-17(23)6-26-20(24)27-19)8-28(14-9-30-10-14)18(15)7-25-13/h5-8,12,14,29H,1-2,9-11H2,(H2,24,26,27)
• InChIKey: FMARCGURHHYIHS-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 99.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.41
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol?

The IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol (CID 86302110) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol.

What is the SMILES notation for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol?

The canonical SMILES for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol is Nc1ncc(F)c(-c2cn(C3COC3)c3cnc(C#CC(O)(CF)C4CC4)cc23)n1.

What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol?

The InChIKey is FMARCGURHHYIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c22-11-21(29,12-1-2-12)4-3-13-5-15-16(19-17(23)6-26-20(24)27-19)8-28(14-9-30-10-14)18(15)7-25-13/h5-8,12,14,29H,1-2,9-11H2,(H2,24,26,27).

What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol?

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol has a molecular weight of 411.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol is sourced from PubChem (CID 86302110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).