6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine

C105H139BrF3N31O14 — CID 158445677

About 6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine

6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine (PubChem CID 158445677) has the molecular formula C105H139BrF3N31O14 and a molecular weight of 2196.37 g/mol. Its IUPAC name is 6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

• Compound Name: 6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
• PubChem CID: 158445677
• Molecular Formula: C105H139BrF3N31O14
• Molecular Weight: 2196.37 g/mol
• Exact Mass: 2194.03
• IUPAC Name: 6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
• SMILES: COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(C)(F)CC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCCCC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCN(C)CC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CNCC(C)(F)F)c3)c2n1.COCCOc1nc(N)c2nc(Br)n(Cc3cccc(CN4CCCC4)c3)c2n1
• InChI: InChI=1S/C22H29FN6O3.C22H31N7O3.C22H30N6O3.C20H25BrN6O2.C19H24F2N6O3/c1-22(23)6-8-28(9-7-22)13-15-4-3-5-16(12-15)14-29-19-17(25-21(29)30)18(24)26-20(27-19)32-11-10-31-2;1-27-7-4-8-28(10-9-27)14-16-5-3-6-17(13-16)15-29-20-18(24-22(29)30)19(23)25-21(26-20)32-12-11-31-2;1-30-11-12-31-21-25-19(23)18-20(26-21)28(22(29)24-18)15-17-8-6-7-16(13-17)14-27-9-4-2-3-5-10-27;1-28-9-10-29-20-24-17(22)16-18(25-20)27(19(21)23-16)13-15-6-4-5-14(11-15)12-26-7-2-3-8-26;1-19(20,21)11-23-9-12-4-3-5-13(8-12)10-27-16-14(24-18(27)28)15(22)25-17(26-16)30-7-6-29-2/h3-5,12H,6-11,13-14H2,1-2H3,(H,25,30)(H2,24,26,27);3,5-6,13H,4,7-12,14-15H2,1-2H3,(H,24,30)(H2,23,25,26);6-8,13H,2-5,9-12,14-15H2,1H3,(H,24,29)(H2,23,25,26);4-6,11H,2-3,7-10,12-13H2,1H3,(H2,22,24,25);3-5,8,23H,6-7,9-11H2,1-2H3,(H,24,28)(H2,22,25,26)
• InChIKey: HDJAXHQVDAQSPM-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 548.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 42
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2196.37
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?

The IUPAC name of 6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine (CID 158445677) is 6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine.

What is the SMILES notation for 6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?

The canonical SMILES for 6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine is COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(C)(F)CC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCCCC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCN(C)CC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CNCC(C)(F)F)c3)c2n1.COCCOc1nc(N)c2nc(Br)n(Cc3cccc(CN4CCCC4)c3)c2n1.

What is the InChIKey of 6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?

The InChIKey is HDJAXHQVDAQSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O3.C22H31N7O3.C22H30N6O3.C20H25BrN6O2.C19H24F2N6O3/c1-22(23)6-8-28(9-7-22)13-15-4-3-5-16(12-15)14-29-19-17(25-21(29)30)18(24)26-20(27-19)32-11-10-31-2;1-27-7-4-8-28(10-9-27)14-16-5-3-6-17(13-16)15-29-20-18(24-22(29)30)19(23)25-21(26-20)32-12-11-31-2;1-30-11-12-31-21-25-19(23)18-20(26-21)28(22(29)24-18)15-17-8-6-7-16(13-17)14-27-9-4-2-3-5-10-27;1-28-9-10-29-20-24-17(22)16-18(25-20)27(19(21)23-16)13-15-6-4-5-14(11-15)12-26-7-2-3-8-26;1-19(20,21)11-23-9-12-4-3-5-13(8-12)10-27-16-14(24-18(27)28)15(22)25-17(26-16)30-7-6-29-2/h3-5,12H,6-11,13-14H2,1-2H3,(H,25,30)(H2,24,26,27);3,5-6,13H,4,7-12,14-15H2,1-2H3,(H,24,30)(H2,23,25,26);6-8,13H,2-5,9-12,14-15H2,1H3,(H,24,29)(H2,23,25,26);4-6,11H,2-3,7-10,12-13H2,1H3,(H2,22,24,25);3-5,8,23H,6-7,9-11H2,1-2H3,(H,24,28)(H2,22,25,26).

What are the key properties of 6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?

6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine has a molecular weight of 2196.37 g/mol, XLogP of 9.52, 42 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 158445677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).