9-[(4-cyclobutyloxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

C128H141N23O12 — CID 167592666

About 9-[(4-cyclobutyloxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

9-[(4-cyclobutyloxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 167592666) has the molecular formula C128H141N23O12 and a molecular weight of 2193.68 g/mol. Its IUPAC name is 9-[(4-cyclobutyloxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

• Compound Name: 9-[(4-cyclobutyloxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
• PubChem CID: 167592666
• Molecular Formula: C128H141N23O12
• Molecular Weight: 2193.68 g/mol
• Exact Mass: 2192.11
• IUPAC Name: 9-[(4-cyclobutyloxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
• SMILES: CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(OC4CCC4)cc3)c2n1.CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(OCCCN(C)C)cc3)c2n1.CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(OCCN(C)C)cc3)c2n1.CCOCCOc1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1.Cc1cc(COc2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)no1
• InChI: InChI=1S/C27H27N5O3.C26H31N5O2.C25H29N5O2.C25H28N4O3.C25H26N4O2/c1-17(2)22-7-5-6-8-23(22)25-28-14-24-26(29-25)32(27(33)31(24)4)15-19-9-11-21(12-10-19)34-16-20-13-18(3)35-30-20;1-18(2)21-8-5-6-9-22(21)24-27-16-23-25(29-24)31(26(32)28-23)17-19-10-12-20(13-11-19)33-15-7-14-30(3)4;1-17(2)20-7-5-6-8-21(20)23-26-15-22-24(28-23)30(25(31)27-22)16-18-9-11-19(12-10-18)32-14-13-29(3)4;1-4-31-13-14-32-19-11-9-18(10-12-19)16-29-24-22(27-25(29)30)15-26-23(28-24)21-8-6-5-7-20(21)17(2)3;1-16(2)20-8-3-4-9-21(20)23-26-14-22-24(28-23)29(25(30)27-22)15-17-10-12-19(13-11-17)31-18-6-5-7-18/h5-14,17H,15-16H2,1-4H3;5-6,8-13,16,18H,7,14-15,17H2,1-4H3,(H,28,32);5-12,15,17H,13-14,16H2,1-4H3,(H,27,31);5-12,15,17H,4,13-14,16H2,1-3H3,(H,27,30);3-4,8-14,16,18H,5-7,15H2,1-2H3,(H,27,30)
• InChIKey: IQBUANMDVOFSBF-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 394.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 39
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2193.68
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(4-cyclobutyloxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?

The IUPAC name of 9-[(4-cyclobutyloxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (CID 167592666) is 9-[(4-cyclobutyloxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.

What is the SMILES notation for 9-[(4-cyclobutyloxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?

The canonical SMILES for 9-[(4-cyclobutyloxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(OC4CCC4)cc3)c2n1.CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(OCCCN(C)C)cc3)c2n1.CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(OCCN(C)C)cc3)c2n1.CCOCCOc1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1.Cc1cc(COc2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)no1.

What is the InChIKey of 9-[(4-cyclobutyloxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?

The InChIKey is IQBUANMDVOFSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3.C26H31N5O2.C25H29N5O2.C25H28N4O3.C25H26N4O2/c1-17(2)22-7-5-6-8-23(22)25-28-14-24-26(29-25)32(27(33)31(24)4)15-19-9-11-21(12-10-19)34-16-20-13-18(3)35-30-20;1-18(2)21-8-5-6-9-22(21)24-27-16-23-25(29-24)31(26(32)28-23)17-19-10-12-20(13-11-19)33-15-7-14-30(3)4;1-17(2)20-7-5-6-8-21(20)23-26-15-22-24(28-23)30(25(31)27-22)16-18-9-11-19(12-10-18)32-14-13-29(3)4;1-4-31-13-14-32-19-11-9-18(10-12-19)16-29-24-22(27-25(29)30)15-26-23(28-24)21-8-6-5-7-20(21)17(2)3;1-16(2)20-8-3-4-9-21(20)23-26-14-22-24(28-23)29(25(30)27-22)15-17-10-12-19(13-11-17)31-18-6-5-7-18/h5-14,17H,15-16H2,1-4H3;5-6,8-13,16,18H,7,14-15,17H2,1-4H3,(H,28,32);5-12,15,17H,13-14,16H2,1-4H3,(H,27,31);5-12,15,17H,4,13-14,16H2,1-3H3,(H,27,30);3-4,8-14,16,18H,5-7,15H2,1-2H3,(H,27,30).

What are the key properties of 9-[(4-cyclobutyloxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?

9-[(4-cyclobutyloxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 2193.68 g/mol, XLogP of 22.29, 39 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4-cyclobutyloxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;9-[[4-(2-ethoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 167592666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).