6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one

C103H125F9N30O13 — CID 161326722

About 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one

6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one (PubChem CID 161326722) has the molecular formula C103H125F9N30O13 and a molecular weight of 2162.31 g/mol. Its IUPAC name is 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one.

Molecular Properties

• Compound Name: 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one
• PubChem CID: 161326722
• Molecular Formula: C103H125F9N30O13
• Molecular Weight: 2162.31 g/mol
• Exact Mass: 2160.99
• IUPAC Name: 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one
• SMILES: COCCOc1nc(N)c2[nH]c(=O)n(C(C)c3cccc(CN4CCCC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(F)c(CN4CCCC4)c3)c2n1.Nc1nc(OCC(F)(F)C(F)(F)F)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCC2CCCO2)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCCC(F)(F)F)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1
• InChI: InChI=1S/C22H28N6O3.C21H28N6O3.C20H21F5N6O2.C20H23F3N6O2.C20H25FN6O3/c23-19-18-20(26-21(25-19)31-14-17-7-4-10-30-17)28(22(29)24-18)13-16-6-3-5-15(11-16)12-27-8-1-2-9-27;1-14(16-7-5-6-15(12-16)13-26-8-3-4-9-26)27-19-17(23-21(27)28)18(22)24-20(25-19)30-11-10-29-2;21-19(22,20(23,24)25)11-33-17-28-15(26)14-16(29-17)31(18(32)27-14)10-13-5-3-4-12(8-13)9-30-6-1-2-7-30;21-20(22,23)6-9-31-18-26-16(24)15-17(27-18)29(19(30)25-15)12-14-5-3-4-13(10-14)11-28-7-1-2-8-28;1-29-8-9-30-19-24-17(22)16-18(25-19)27(20(28)23-16)11-13-4-5-15(21)14(10-13)12-26-6-2-3-7-26/h3,5-6,11,17H,1-2,4,7-10,12-14H2,(H,24,29)(H2,23,25,26);5-7,12,14H,3-4,8-11,13H2,1-2H3,(H,23,28)(H2,22,24,25);3-5,8H,1-2,6-7,9-11H2,(H,27,32)(H2,26,28,29);3-5,10H,1-2,6-9,11-12H2,(H,25,30)(H2,24,26,27);4-5,10H,2-3,6-9,11-12H2,1H3,(H,23,28)(H2,22,24,25)
• InChIKey: VKWHXZACSVAEMZ-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 537.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 37
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2162.31
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one?

The IUPAC name of 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one (CID 161326722) is 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one.

What is the SMILES notation for 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one?

The canonical SMILES for 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one is COCCOc1nc(N)c2[nH]c(=O)n(C(C)c3cccc(CN4CCCC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(F)c(CN4CCCC4)c3)c2n1.Nc1nc(OCC(F)(F)C(F)(F)F)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCC2CCCO2)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCCC(F)(F)F)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.

What is the InChIKey of 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one?

The InChIKey is VKWHXZACSVAEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3.C21H28N6O3.C20H21F5N6O2.C20H23F3N6O2.C20H25FN6O3/c23-19-18-20(26-21(25-19)31-14-17-7-4-10-30-17)28(22(29)24-18)13-16-6-3-5-15(11-16)12-27-8-1-2-9-27;1-14(16-7-5-6-15(12-16)13-26-8-3-4-9-26)27-19-17(23-21(27)28)18(22)24-20(25-19)30-11-10-29-2;21-19(22,20(23,24)25)11-33-17-28-15(26)14-16(29-17)31(18(32)27-14)10-13-5-3-4-12(8-13)9-30-6-1-2-7-30;21-20(22,23)6-9-31-18-26-16(24)15-17(27-18)29(19(30)25-15)12-14-5-3-4-13(10-14)11-28-7-1-2-8-28;1-29-8-9-30-19-24-17(22)16-18(25-19)27(20(28)23-16)11-13-4-5-15(21)14(10-13)12-26-6-2-3-7-26/h3,5-6,11,17H,1-2,4,7-10,12-14H2,(H,24,29)(H2,23,25,26);5-7,12,14H,3-4,8-11,13H2,1-2H3,(H,23,28)(H2,22,24,25);3-5,8H,1-2,6-7,9-11H2,(H,27,32)(H2,26,28,29);3-5,10H,1-2,6-9,11-12H2,(H,25,30)(H2,24,26,27);4-5,10H,2-3,6-9,11-12H2,1H3,(H,23,28)(H2,22,24,25).

What are the key properties of 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one?

6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one has a molecular weight of 2162.31 g/mol, XLogP of 10.95, 37 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one is sourced from PubChem (CID 161326722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).