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]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol

C63H64F3N15O6 — CID 159041974

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]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-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;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 159041974) has the molecular formula C63H64F3N15O6 and a molecular weight of 1192.35 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;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-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;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
• PubChem CID: 159041974
• Molecular Formula: C63H64F3N15O6
• Molecular Weight: 1192.35 g/mol
• Exact Mass: 1191.56
• 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;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
• SMILES: COCCCn1cc(-c2nc(N)ncc2C)c2cc(C#CC(C)(C)O)ncc21.Nc1ncc(F)c(-c2cn(C3COC3)c3cnc(C#CC(O)(CF)C4CC4)cc23)n1.[2H]C([2H])([2H])C(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3COC3)c2cn1)C1([2H])C([2H])([2H])C1([2H])[2H]
• InChI: InChI=1S/C21H19F2N5O2.C21H20FN5O2.C21H25N5O2/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;1-21(28,12-2-3-12)5-4-13-6-15-16(19-17(22)7-25-20(23)26-19)9-27(14-10-29-11-14)18(15)8-24-13;1-14-11-24-20(22)25-19(14)17-13-26(8-5-9-28-4)18-12-23-15(10-16(17)18)6-7-21(2,3)27/h5-8,12,14,29H,1-2,9-11H2,(H2,24,26,27);6-9,12,14,28H,2-3,10-11H2,1H3,(H2,23,25,26);10-13,27H,5,8-9H2,1-4H3,(H2,22,24,25)/i;1D3,2D2,3D2,12D
• InChIKey: JWEDPEQXISKAQI-UXCKNSEKSA-N
• XLogP: 7.09
• TPSA: 297.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1192.35
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-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;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (CID 159041974) 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;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-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;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-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;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is COCCCn1cc(-c2nc(N)ncc2C)c2cc(C#CC(C)(C)O)ncc21.Nc1ncc(F)c(-c2cn(C3COC3)c3cnc(C#CC(O)(CF)C4CC4)cc23)n1.[2H]C([2H])([2H])C(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3COC3)c2cn1)C1([2H])C([2H])([2H])C1([2H])[2H].

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;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?

The InChIKey is JWEDPEQXISKAQI-UXCKNSEKSA-N. The full InChI is InChI=1S/C21H19F2N5O2.C21H20FN5O2.C21H25N5O2/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;1-21(28,12-2-3-12)5-4-13-6-15-16(19-17(22)7-25-20(23)26-19)9-27(14-10-29-11-14)18(15)8-24-13;1-14-11-24-20(22)25-19(14)17-13-26(8-5-9-28-4)18-12-23-15(10-16(17)18)6-7-21(2,3)27/h5-8,12,14,29H,1-2,9-11H2,(H2,24,26,27);6-9,12,14,28H,2-3,10-11H2,1H3,(H2,23,25,26);10-13,27H,5,8-9H2,1-4H3,(H2,22,24,25)/i;1D3,2D2,3D2,12D;.

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]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-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;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 1192.35 g/mol, XLogP of 7.09, 13 rotatable bonds, 6 hydrogen bond donors, and 21 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;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1,1,1-trideuterio-2-(1,2,2,3,3-pentadeuteriocyclopropyl)but-3-yn-2-ol;4-[3-(2-amino-5-methylpyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 159041974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).