7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxy-3-methylbutyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione;8-(1-hydroxy-2-methylpropyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;molecular hydrogen

C132H155Cl2F6N27O28S2 — CID 158806942

About 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxy-3-methylbutyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione;8-(1-hydroxy-2-methylpropyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;molecular hydrogen

7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxy-3-methylbutyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione;8-(1-hydroxy-2-methylpropyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;molecular hydrogen (PubChem CID 158806942) has the molecular formula C132H155Cl2F6N27O28S2 and a molecular weight of 2816.88 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxy-3-methylbutyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione;8-(1-hydroxy-2-methylpropyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;molecular hydrogen.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxy-3-methylbutyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione;8-(1-hydroxy-2-methylpropyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;molecular hydrogen
• PubChem CID: 158806942
• Molecular Formula: C132H155Cl2F6N27O28S2
• Molecular Weight: 2816.88 g/mol
• Exact Mass: 2814.03
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxy-3-methylbutyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione;8-(1-hydroxy-2-methylpropyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;molecular hydrogen
• SMILES: CCn1c(OCc2ncc(C)s2)nc2c1c(=O)n(CCCO)c(=O)n2C.Cc1ccc(Cn2c(C(O)C(C)C)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cc1ccc(Cn2c(OC(C)C)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1.Cc1cnc(Cn2c(OCCOc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)s1.Cn1c(=O)n(CCC(C)(C)O)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1.[H][H]
• InChI: InChI=1S/C26H25ClF2N4O5.C26H27ClF2N4O5.C24H27F2N5O6S.C21H28N4O4.C19H25N5O4.C16H21N5O4S.H2/c1-25(28,29)38-19-5-3-4-18(14-19)37-23-30-21-20(33(23)15-16-6-8-17(27)9-7-16)22(34)32(24(35)31(21)2)13-12-26(36)10-11-26;1-25(2,36)12-13-32-22(34)20-21(31(4)24(32)35)30-23(33(20)15-16-8-10-17(27)11-9-16)37-18-6-5-7-19(14-18)38-26(3,28)29;1-15-13-27-18(38-15)14-31-19-20(29(3)23(34)30(21(19)33)8-5-9-32)28-22(31)36-11-10-35-16-6-4-7-17(12-16)37-24(2,25)26;1-13(2)17(27)19-22-18-16(25(19)12-15-8-6-14(3)7-9-15)20(28)24(10-5-11-26)21(29)23(18)4;1-12(2)28-18-21-16-15(24(18)11-14-7-6-13(3)20-10-14)17(26)23(8-5-9-25)19(27)22(16)4;1-4-20-12-13(18-15(20)25-9-11-17-8-10(2)26-11)19(3)16(24)21(14(12)23)6-5-7-22;/h3-9,14,36H,10-13,15H2,1-2H3;5-11,14,36H,12-13,15H2,1-4H3;4,6-7,12-13,32H,5,8-11,14H2,1-3H3;6-9,13,17,26-27H,5,10-12H2,1-4H3;6-7,10,12,25H,5,8-9,11H2,1-4H3;8,22H,4-7,9H2,1-3H3;1H
• InChIKey: IUEQGVKUEKFUDK-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 634.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 57
• Rotatable Bonds: 51
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2816.88
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	57

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-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxy-3-methylbutyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione;8-(1-hydroxy-2-methylpropyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;molecular hydrogen?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxy-3-methylbutyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione;8-(1-hydroxy-2-methylpropyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;molecular hydrogen (CID 158806942) is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxy-3-methylbutyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione;8-(1-hydroxy-2-methylpropyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;molecular hydrogen.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxy-3-methylbutyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione;8-(1-hydroxy-2-methylpropyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;molecular hydrogen?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxy-3-methylbutyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione;8-(1-hydroxy-2-methylpropyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;molecular hydrogen is CCn1c(OCc2ncc(C)s2)nc2c1c(=O)n(CCCO)c(=O)n2C.Cc1ccc(Cn2c(C(O)C(C)C)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cc1ccc(Cn2c(OC(C)C)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1.Cc1cnc(Cn2c(OCCOc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)s1.Cn1c(=O)n(CCC(C)(C)O)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1.[H][H].

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxy-3-methylbutyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione;8-(1-hydroxy-2-methylpropyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;molecular hydrogen?

The InChIKey is IUEQGVKUEKFUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O5.C26H27ClF2N4O5.C24H27F2N5O6S.C21H28N4O4.C19H25N5O4.C16H21N5O4S.H2/c1-25(28,29)38-19-5-3-4-18(14-19)37-23-30-21-20(33(23)15-16-6-8-17(27)9-7-16)22(34)32(24(35)31(21)2)13-12-26(36)10-11-26;1-25(2,36)12-13-32-22(34)20-21(31(4)24(32)35)30-23(33(20)15-16-8-10-17(27)11-9-16)37-18-6-5-7-19(14-18)38-26(3,28)29;1-15-13-27-18(38-15)14-31-19-20(29(3)23(34)30(21(19)33)8-5-9-32)28-22(31)36-11-10-35-16-6-4-7-17(12-16)37-24(2,25)26;1-13(2)17(27)19-22-18-16(25(19)12-15-8-6-14(3)7-9-15)20(28)24(10-5-11-26)21(29)23(18)4;1-12(2)28-18-21-16-15(24(18)11-14-7-6-13(3)20-10-14)17(26)23(8-5-9-25)19(27)22(16)4;1-4-20-12-13(18-15(20)25-9-11-17-8-10(2)26-11)19(3)16(24)21(14(12)23)6-5-7-22;/h3-9,14,36H,10-13,15H2,1-2H3;5-11,14,36H,12-13,15H2,1-4H3;4,6-7,12-13,32H,5,8-11,14H2,1-3H3;6-9,13,17,26-27H,5,10-12H2,1-4H3;6-7,10,12,25H,5,8-9,11H2,1-4H3;8,22H,4-7,9H2,1-3H3;1H.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxy-3-methylbutyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione;8-(1-hydroxy-2-methylpropyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;molecular hydrogen?

7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxy-3-methylbutyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione;8-(1-hydroxy-2-methylpropyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;molecular hydrogen has a molecular weight of 2816.88 g/mol, XLogP of 14.41, 51 rotatable bonds, 7 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxy-3-methylbutyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-1,3-thiazol-2-yl)methoxy]purine-2,6-dione;8-(1-hydroxy-2-methylpropyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;molecular hydrogen is sourced from PubChem (CID 158806942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).