7-[(4-chlorophenyl)methyl]-8-[3-[3-(1,1-difluoroethoxy)phenoxy]propyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(4-methoxyphenoxy)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;molecular hydrogen

C133H148Cl2F6N28O26S4 — CID 162042462

About 7-[(4-chlorophenyl)methyl]-8-[3-[3-(1,1-difluoroethoxy)phenoxy]propyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(4-methoxyphenoxy)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;molecular hydrogen

7-[(4-chlorophenyl)methyl]-8-[3-[3-(1,1-difluoroethoxy)phenoxy]propyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(4-methoxyphenoxy)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;molecular hydrogen (PubChem CID 162042462) has the molecular formula C133H148Cl2F6N28O26S4 and a molecular weight of 2867.98 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[3-[3-(1,1-difluoroethoxy)phenoxy]propyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(4-methoxyphenoxy)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;molecular hydrogen.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-[3-[3-(1,1-difluoroethoxy)phenoxy]propyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(4-methoxyphenoxy)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;molecular hydrogen
• PubChem CID: 162042462
• Molecular Formula: C133H148Cl2F6N28O26S4
• Molecular Weight: 2867.98 g/mol
• Exact Mass: 2864.93
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-[3-[3-(1,1-difluoroethoxy)phenoxy]propyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(4-methoxyphenoxy)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;molecular hydrogen
• SMILES: CC(c1cccc(OC(C)(F)F)c1)c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1.CCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ncc(C)s1.COc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ncc(C)s2)cc1.Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ncc(C)s2)cc1.Cc1cnc(Cn2c(Oc3ccc(C(C)(F)F)cc3)nc3c2c(=O)n(CCCO)c(=O)n3C)s1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(CCCOc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1.[H][H]
• InChI: InChI=1S/C27H29ClF2N4O5.C26H27ClF2N4O4.C22H23F2N5O4S.C21H23N5O5S.C21H23N5O4S.C16H21N5O4S.H2/c1-27(29,30)39-21-7-3-6-20(16-21)38-15-4-8-22-31-24-23(34(22)17-18-9-11-19(28)12-10-18)25(36)33(13-5-14-35)26(37)32(24)2;1-16(18-6-4-7-20(14-18)37-26(2,28)29)22-30-23-21(33(22)15-17-8-10-19(27)11-9-17)24(35)32(12-5-13-34)25(36)31(23)3;1-13-11-25-16(34-13)12-29-17-18(27(3)21(32)28(19(17)31)9-4-10-30)26-20(29)33-15-7-5-14(6-8-15)22(2,23)24;1-13-11-22-16(32-13)12-26-17-18(24(2)21(29)25(19(17)28)9-4-10-27)23-20(26)31-15-7-5-14(30-3)6-8-15;1-13-5-7-15(8-6-13)30-20-23-18-17(26(20)12-16-22-11-14(2)31-16)19(28)25(9-4-10-27)21(29)24(18)3;1-4-25-15-18-13-12(21(15)9-11-17-8-10(2)26-11)14(23)20(6-5-7-22)16(24)19(13)3;/h3,6-7,9-12,16,35H,4-5,8,13-15,17H2,1-2H3;4,6-11,14,16,34H,5,12-13,15H2,1-3H3;5-8,11,30H,4,9-10,12H2,1-3H3;5-8,11,27H,4,9-10,12H2,1-3H3;5-8,11,27H,4,9-10,12H2,1-3H3;8,22H,4-7,9H2,1-3H3;1H
• InChIKey: YXLPKROLJNDWCF-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 617.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 58
• Rotatable Bonds: 51
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2867.98
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	58

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-[3-(1,1-difluoroethoxy)phenoxy]propyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(4-methoxyphenoxy)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;molecular hydrogen?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-[3-(1,1-difluoroethoxy)phenoxy]propyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(4-methoxyphenoxy)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;molecular hydrogen (CID 162042462) is 7-[(4-chlorophenyl)methyl]-8-[3-[3-(1,1-difluoroethoxy)phenoxy]propyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(4-methoxyphenoxy)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;molecular hydrogen.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[3-[3-(1,1-difluoroethoxy)phenoxy]propyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(4-methoxyphenoxy)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;molecular hydrogen?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[3-[3-(1,1-difluoroethoxy)phenoxy]propyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(4-methoxyphenoxy)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;molecular hydrogen is CC(c1cccc(OC(C)(F)F)c1)c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1.CCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ncc(C)s1.COc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ncc(C)s2)cc1.Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ncc(C)s2)cc1.Cc1cnc(Cn2c(Oc3ccc(C(C)(F)F)cc3)nc3c2c(=O)n(CCCO)c(=O)n3C)s1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(CCCOc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1.[H][H].

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[3-[3-(1,1-difluoroethoxy)phenoxy]propyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(4-methoxyphenoxy)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;molecular hydrogen?

The InChIKey is YXLPKROLJNDWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N4O5.C26H27ClF2N4O4.C22H23F2N5O4S.C21H23N5O5S.C21H23N5O4S.C16H21N5O4S.H2/c1-27(29,30)39-21-7-3-6-20(16-21)38-15-4-8-22-31-24-23(34(22)17-18-9-11-19(28)12-10-18)25(36)33(13-5-14-35)26(37)32(24)2;1-16(18-6-4-7-20(14-18)37-26(2,28)29)22-30-23-21(33(22)15-17-8-10-19(27)11-9-17)24(35)32(12-5-13-34)25(36)31(23)3;1-13-11-25-16(34-13)12-29-17-18(27(3)21(32)28(19(17)31)9-4-10-30)26-20(29)33-15-7-5-14(6-8-15)22(2,23)24;1-13-11-22-16(32-13)12-26-17-18(24(2)21(29)25(19(17)28)9-4-10-27)23-20(26)31-15-7-5-14(30-3)6-8-15;1-13-5-7-15(8-6-13)30-20-23-18-17(26(20)12-16-22-11-14(2)31-16)19(28)25(9-4-10-27)21(29)24(18)3;1-4-25-15-18-13-12(21(15)9-11-17-8-10(2)26-11)14(23)20(6-5-7-22)16(24)19(13)3;/h3,6-7,9-12,16,35H,4-5,8,13-15,17H2,1-2H3;4,6-11,14,16,34H,5,12-13,15H2,1-3H3;5-8,11,30H,4,9-10,12H2,1-3H3;5-8,11,27H,4,9-10,12H2,1-3H3;5-8,11,27H,4,9-10,12H2,1-3H3;8,22H,4-7,9H2,1-3H3;1H.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[3-[3-(1,1-difluoroethoxy)phenoxy]propyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(4-methoxyphenoxy)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;molecular hydrogen?

7-[(4-chlorophenyl)methyl]-8-[3-[3-(1,1-difluoroethoxy)phenoxy]propyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(4-methoxyphenoxy)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;molecular hydrogen has a molecular weight of 2867.98 g/mol, XLogP of 15.93, 51 rotatable bonds, 6 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-[3-[3-(1,1-difluoroethoxy)phenoxy]propyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(4-methoxyphenoxy)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;molecular hydrogen is sourced from PubChem (CID 162042462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).