4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3-methoxypropyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol

C73H81F3N18O5 — CID 159883095

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3-methoxypropyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3-methoxypropyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 159883095) has the molecular formula C73H81F3N18O5 and a molecular weight of 1347.57 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]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3-methoxypropyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-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]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3-methoxypropyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
• PubChem CID: 159883095
• Molecular Formula: C73H81F3N18O5
• Molecular Weight: 1347.57 g/mol
• Exact Mass: 1346.66
• IUPAC Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3-methoxypropyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
• SMILES: CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CN(C4CC4)C3)c2cn1)C1CC1.COCCCN1CC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1.COCCN1CC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1
• InChI: InChI=1S/C25H29FN6O2.C24H27FN6O2.C24H25FN6O/c1-25(33,16-4-5-16)7-6-17-10-19-20(23-21(26)11-29-24(27)30-23)15-32(22(19)12-28-17)18-13-31(14-18)8-3-9-34-2;1-24(32,15-3-4-15)6-5-16-9-18-19(22-20(25)10-28-23(26)29-22)14-31(21(18)11-27-16)17-12-30(13-17)7-8-33-2;1-24(32,14-2-3-14)7-6-15-8-18-19(22-20(25)9-28-23(26)29-22)13-31(21(18)10-27-15)17-11-30(12-17)16-4-5-16/h10-12,15-16,18,33H,3-5,8-9,13-14H2,1-2H3,(H2,27,29,30);9-11,14-15,17,32H,3-4,7-8,12-13H2,1-2H3,(H2,26,28,29);8-10,13-14,16-17,32H,2-5,11-12H2,1H3,(H2,26,28,29)
• InChIKey: NTTXTWAFDTYBLW-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 297.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1347.57
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

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-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3-methoxypropyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-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]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3-methoxypropyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 159883095) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3-methoxypropyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-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]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3-methoxypropyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-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]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3-methoxypropyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CN(C4CC4)C3)c2cn1)C1CC1.COCCCN1CC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1.COCCN1CC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1.

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]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3-methoxypropyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?

The InChIKey is NTTXTWAFDTYBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O2.C24H27FN6O2.C24H25FN6O/c1-25(33,16-4-5-16)7-6-17-10-19-20(23-21(26)11-29-24(27)30-23)15-32(22(19)12-28-17)18-13-31(14-18)8-3-9-34-2;1-24(32,15-3-4-15)6-5-16-9-18-19(22-20(25)10-28-23(26)29-22)14-31(21(18)11-27-16)17-12-30(13-17)7-8-33-2;1-24(32,14-2-3-14)7-6-15-8-18-19(22-20(25)9-28-23(26)29-22)13-31(21(18)10-27-15)17-11-30(12-17)16-4-5-16/h10-12,15-16,18,33H,3-5,8-9,13-14H2,1-2H3,(H2,27,29,30);9-11,14-15,17,32H,3-4,7-8,12-13H2,1-2H3,(H2,26,28,29);8-10,13-14,16-17,32H,2-5,11-12H2,1H3,(H2,26,28,29).

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]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3-methoxypropyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3-methoxypropyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 1347.57 g/mol, XLogP of 7.60, 17 rotatable bonds, 6 hydrogen bond donors, and 23 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]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-methoxyethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3-methoxypropyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 159883095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).