6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one

C108H138F6N30O12 — CID 161168858

About 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one

6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 161168858) has the molecular formula C108H138F6N30O12 and a molecular weight of 2162.48 g/mol. Its IUPAC name is 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

• Compound Name: 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
• PubChem CID: 161168858
• Molecular Formula: C108H138F6N30O12
• Molecular Weight: 2162.48 g/mol
• Exact Mass: 2161.10
• IUPAC Name: 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(C)CC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCC4)cc(C(F)(F)F)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCCC4)cc(C(F)(F)F)c3)c2n1.Nc1nc(OC2CCCC2)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1
• InChI: InChI=1S/C23H32N6O2.C22H27F3N6O3.C22H28N6O2.C21H25F3N6O3.C20H26N6O2/c1-3-4-12-31-22-26-20(24)19-21(27-22)29(23(30)25-19)15-18-7-5-6-17(13-18)14-28-10-8-16(2)9-11-28;1-33-7-8-34-20-28-18(26)17-19(29-20)31(21(32)27-17)13-15-9-14(10-16(11-15)22(23,24)25)12-30-5-3-2-4-6-30;23-19-18-20(26-21(25-19)30-17-8-1-2-9-17)28(22(29)24-18)14-16-7-5-6-15(12-16)13-27-10-3-4-11-27;1-32-6-7-33-19-27-17(25)16-18(28-19)30(20(31)26-16)12-14-8-13(11-29-4-2-3-5-29)9-15(10-14)21(22,23)24;1-2-3-10-28-19-23-17(21)16-18(24-19)26(20(27)22-16)13-15-7-4-6-14(11-15)12-25-8-5-9-25/h5-7,13,16H,3-4,8-12,14-15H2,1-2H3,(H,25,30)(H2,24,26,27);9-11H,2-8,12-13H2,1H3,(H,27,32)(H2,26,28,29);5-7,12,17H,1-4,8-11,13-14H2,(H,24,29)(H2,23,25,26);8-10H,2-7,11-12H2,1H3,(H,26,31)(H2,25,27,28);4,6-7,11H,2-3,5,8-10,12-13H2,1H3,(H,22,27)(H2,21,23,24)
• InChIKey: UQXKNODQMSZWDJ-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 528.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 38
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2162.48
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

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-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?

The IUPAC name of 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one (CID 161168858) is 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one.

What is the SMILES notation for 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?

The canonical SMILES for 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(C)CC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCC4)cc(C(F)(F)F)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCCC4)cc(C(F)(F)F)c3)c2n1.Nc1nc(OC2CCCC2)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.

What is the InChIKey of 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?

The InChIKey is UQXKNODQMSZWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2.C22H27F3N6O3.C22H28N6O2.C21H25F3N6O3.C20H26N6O2/c1-3-4-12-31-22-26-20(24)19-21(27-22)29(23(30)25-19)15-18-7-5-6-17(13-18)14-28-10-8-16(2)9-11-28;1-33-7-8-34-20-28-18(26)17-19(29-20)31(21(32)27-17)13-15-9-14(10-16(11-15)22(23,24)25)12-30-5-3-2-4-6-30;23-19-18-20(26-21(25-19)30-17-8-1-2-9-17)28(22(29)24-18)14-16-7-5-6-15(12-16)13-27-10-3-4-11-27;1-32-6-7-33-19-27-17(25)16-18(28-19)30(20(31)26-16)12-14-8-13(11-29-4-2-3-5-29)9-15(10-14)21(22,23)24;1-2-3-10-28-19-23-17(21)16-18(24-19)26(20(27)22-16)13-15-7-4-6-14(11-15)12-25-8-5-9-25/h5-7,13,16H,3-4,8-12,14-15H2,1-2H3,(H,25,30)(H2,24,26,27);9-11H,2-8,12-13H2,1H3,(H,27,32)(H2,26,28,29);5-7,12,17H,1-4,8-11,13-14H2,(H,24,29)(H2,23,25,26);8-10H,2-7,11-12H2,1H3,(H,26,31)(H2,25,27,28);4,6-7,11H,2-3,5,8-10,12-13H2,1H3,(H,22,27)(H2,21,23,24).

What are the key properties of 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?

6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 2162.48 g/mol, XLogP of 13.13, 38 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 161168858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).