4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol

C22H22F2N6O — CID 86299979

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol (PubChem CID 86299979) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol
• PubChem CID: 86299979
• Molecular Formula: C22H22F2N6O
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.18
• IUPAC Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol
• SMILES: CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CN(C4CC4)C3)c2cn1)CF
• InChI: InChI=1S/C22H22F2N6O/c1-22(31,12-23)5-4-13-6-16-17(20-18(24)7-27-21(25)28-20)11-30(19(16)8-26-13)15-9-29(10-15)14-2-3-14/h6-8,11,14-15,31H,2-3,9-10,12H2,1H3,(H2,25,27,28)
• InChIKey: LQKFGDFXQMVOHL-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	2.31
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-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol (CID 86299979) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol.

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

The canonical SMILES for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol is CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CN(C4CC4)C3)c2cn1)CF.

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

The InChIKey is LQKFGDFXQMVOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-22(31,12-23)5-4-13-6-16-17(20-18(24)7-27-21(25)28-20)11-30(19(16)8-26-13)15-9-29(10-15)14-2-3-14/h6-8,11,14-15,31H,2-3,9-10,12H2,1H3,(H2,25,27,28).

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

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol has a molecular weight of 424.46 g/mol, XLogP of 2.31, 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-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 86299979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).