7-[(4-chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione

C127H142Cl3F8N27O29 — CID 158862775

About 7-[(4-chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione (PubChem CID 158862775) has the molecular formula C127H142Cl3F8N27O29 and a molecular weight of 2769.04 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione
• PubChem CID: 158862775
• Molecular Formula: C127H142Cl3F8N27O29
• Molecular Weight: 2769.04 g/mol
• Exact Mass: 2765.94
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione
• SMILES: CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2C.Cc1ncc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OC1CCCC1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OC1CCCCC1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cn1.Cn1c(OCCOc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCO)c(=O)n2C
• InChI: InChI=1S/C23H22ClF2N5O5.C23H24F2N6O5.C22H27ClN4O4.C21H25ClN4O4.C19H22F2N4O6.C19H22F2N4O5/c1-23(25,26)36-17-6-3-5-16(11-17)35-21-28-19-18(31(21)13-15-8-7-14(24)12-27-15)20(33)30(9-4-10-32)22(34)29(19)2;1-14-26-11-15(12-27-14)13-31-18-19(29(3)22(34)30(20(18)33)8-5-9-32)28-21(31)35-16-6-4-7-17(10-16)36-23(2,24)25;1-25-19-18(20(29)26(22(25)30)12-5-13-28)27(14-15-8-10-16(23)11-9-15)21(24-19)31-17-6-3-2-4-7-17;1-24-18-17(19(28)25(21(24)29)11-4-12-27)26(13-14-7-9-15(22)10-8-14)20(23-18)30-16-5-2-3-6-16;1-19(20,21)31-13-6-4-5-12(11-13)29-9-10-30-17-22-15-14(23(17)2)16(27)25(7-8-26)18(28)24(15)3;1-4-24-15-14(16(27)25(18(24)28)9-6-10-26)23(3)17(22-15)29-12-7-5-8-13(11-12)30-19(2,20)21/h3,5-8,11-12,32H,4,9-10,13H2,1-2H3;4,6-7,10-12,32H,5,8-9,13H2,1-3H3;8-11,17,28H,2-7,12-14H2,1H3;7-10,16,27H,2-6,11-13H2,1H3;4-6,11,26H,7-10H2,1-3H3;5,7-8,11,26H,4,6,9-10H2,1-3H3
• InChIKey: JAVUHRHUVFQKHZ-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 632.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 56
• Rotatable Bonds: 49
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2769.04
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione (CID 158862775) is 7-[(4-chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2C.Cc1ncc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OC1CCCC1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OC1CCCCC1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cn1.Cn1c(OCCOc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCO)c(=O)n2C.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione?

The InChIKey is JAVUHRHUVFQKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O5.C23H24F2N6O5.C22H27ClN4O4.C21H25ClN4O4.C19H22F2N4O6.C19H22F2N4O5/c1-23(25,26)36-17-6-3-5-16(11-17)35-21-28-19-18(31(21)13-15-8-7-14(24)12-27-15)20(33)30(9-4-10-32)22(34)29(19)2;1-14-26-11-15(12-27-14)13-31-18-19(29(3)22(34)30(20(18)33)8-5-9-32)28-21(31)35-16-6-4-7-17(10-16)36-23(2,24)25;1-25-19-18(20(29)26(22(25)30)12-5-13-28)27(14-15-8-10-16(23)11-9-15)21(24-19)31-17-6-3-2-4-7-17;1-24-18-17(19(28)25(21(24)29)11-4-12-27)26(13-14-7-9-15(22)10-8-14)20(23-18)30-16-5-2-3-6-16;1-19(20,21)31-13-6-4-5-12(11-13)29-9-10-30-17-22-15-14(23(17)2)16(27)25(7-8-26)18(28)24(15)3;1-4-24-15-14(16(27)25(18(24)28)9-6-10-26)23(3)17(22-15)29-12-7-5-8-13(11-12)30-19(2,20)21/h3,5-8,11-12,32H,4,9-10,13H2,1-2H3;4,6-7,10-12,32H,5,8-9,13H2,1-3H3;8-11,17,28H,2-7,12-14H2,1H3;7-10,16,27H,2-6,11-13H2,1H3;4-6,11,26H,7-10H2,1-3H3;5,7-8,11,26H,4,6,9-10H2,1-3H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione?

7-[(4-chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione has a molecular weight of 2769.04 g/mol, XLogP of 13.32, 49 rotatable bonds, 6 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 158862775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).