7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)

C149H218F6N36O27 — CID 159034286

About 7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)

7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione) (PubChem CID 159034286) has the molecular formula C149H218F6N36O27 and a molecular weight of 3059.60 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione).

Molecular Properties

• Compound Name: 7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)
• PubChem CID: 159034286
• Molecular Formula: C149H218F6N36O27
• Molecular Weight: 3059.60 g/mol
• Exact Mass: 3057.67
• IUPAC Name: 7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)
• SMILES: CC(C)Cn1cnc2c1c(=O)n(CC1CCC(C)(O)CC1)c(=O)n2C.CCC(O)(CC)C1CCC(Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1.Cn1c(=O)n(CC2(C)CCC(C)(O)CC2)c(=O)c2c1ncn2CC1CC1.Cn1cnc2c1c(=O)n(CC1(C(C)(O)C(F)(F)F)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CC(C(C)(C)O)C1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CC(C(C)(C)O)C1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CC(C(C)(O)C(F)(F)F)C1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(C(C)(C)O)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(C(C)(C)O)CC1)c(=O)n2C
• InChI: InChI=1S/C19H28N4O3.C19H30N4O3.C18H28N4O3.2C17H26N4O3.C15H19F3N4O3.2C15H22N4O3.C14H17F3N4O3/c1-18(6-8-19(2,26)9-7-18)11-23-16(24)14-15(21(3)17(23)25)20-12-22(14)10-13-4-5-13;1-5-19(26,6-2)14-9-7-13(8-10-14)11-23-17(24)15-16(20-12-21(15)3)22(4)18(23)25;1-12(2)9-21-11-19-15-14(21)16(23)22(17(24)20(15)4)10-13-5-7-18(3,25)8-6-13;2*1-17(2,24)12-7-5-11(6-8-12)9-21-15(22)13-14(18-10-19(13)3)20(4)16(21)23;1-14(25,15(16,17)18)9-4-8(5-9)6-22-12(23)10-11(19-7-20(10)2)21(3)13(22)24;2*1-15(2,22)10-5-9(6-10)7-19-13(20)11-12(16-8-17(11)3)18(4)14(19)21;1-12(24,14(15,16)17)13(4-5-13)6-21-10(22)8-9(18-7-19(8)2)20(3)11(21)23/h12-13,26H,4-11H2,1-3H3;12-14,26H,5-11H2,1-4H3;11-13,25H,5-10H2,1-4H3;2*10-12,24H,5-9H2,1-4H3;7-9,25H,4-6H2,1-3H3;2*8-10,22H,5-7H2,1-4H3;7,24H,4-6H2,1-3H3
• InChIKey: JVGLRMXCLIIMFR-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 738.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 63
• Rotatable Bonds: 31
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3059.60
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	63

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)?

The IUPAC name of 7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione) (CID 159034286) is 7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione).

What is the SMILES notation for 7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)?

The canonical SMILES for 7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione) is CC(C)Cn1cnc2c1c(=O)n(CC1CCC(C)(O)CC1)c(=O)n2C.CCC(O)(CC)C1CCC(Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1.Cn1c(=O)n(CC2(C)CCC(C)(O)CC2)c(=O)c2c1ncn2CC1CC1.Cn1cnc2c1c(=O)n(CC1(C(C)(O)C(F)(F)F)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CC(C(C)(C)O)C1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CC(C(C)(C)O)C1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CC(C(C)(O)C(F)(F)F)C1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(C(C)(C)O)CC1)c(=O)n2C.Cn1cnc2c1c(=O)n(CC1CCC(C(C)(C)O)CC1)c(=O)n2C.

What is the InChIKey of 7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)?

The InChIKey is JVGLRMXCLIIMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3.C19H30N4O3.C18H28N4O3.2C17H26N4O3.C15H19F3N4O3.2C15H22N4O3.C14H17F3N4O3/c1-18(6-8-19(2,26)9-7-18)11-23-16(24)14-15(21(3)17(23)25)20-12-22(14)10-13-4-5-13;1-5-19(26,6-2)14-9-7-13(8-10-14)11-23-17(24)15-16(20-12-21(15)3)22(4)18(23)25;1-12(2)9-21-11-19-15-14(21)16(23)22(17(24)20(15)4)10-13-5-7-18(3,25)8-6-13;2*1-17(2,24)12-7-5-11(6-8-12)9-21-15(22)13-14(18-10-19(13)3)20(4)16(21)23;1-14(25,15(16,17)18)9-4-8(5-9)6-22-12(23)10-11(19-7-20(10)2)21(3)13(22)24;2*1-15(2,22)10-5-9(6-10)7-19-13(20)11-12(16-8-17(11)3)18(4)14(19)21;1-12(24,14(15,16)17)13(4-5-13)6-21-10(22)8-9(18-7-19(8)2)20(3)11(21)23/h12-13,26H,4-11H2,1-3H3;12-14,26H,5-11H2,1-4H3;11-13,25H,5-10H2,1-4H3;2*10-12,24H,5-9H2,1-4H3;7-9,25H,4-6H2,1-3H3;2*8-10,22H,5-7H2,1-4H3;7,24H,4-6H2,1-3H3.

What are the key properties of 7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione)?

7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione) has a molecular weight of 3059.60 g/mol, XLogP of 8.71, 31 rotatable bonds, 9 hydrogen bond donors, and 63 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclopropylmethyl)-1-[(4-hydroxy-1,4-dimethylcyclohexyl)methyl]-3-methylpurine-2,6-dione;3,7-dimethyl-1-[[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]purine-2,6-dione;3,7-dimethyl-1-[[1-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopropyl]methyl]purine-2,6-dione;1-[(4-hydroxy-4-methylcyclohexyl)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione;1-[[4-(3-hydroxypentan-3-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione;bis(1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione);bis(1-[[4-(2-hydroxypropan-2-yl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione) is sourced from PubChem (CID 159034286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).