7-[(4-chlorophenyl)methyl]-8-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione

C142H150Cl5F7N28O26S2 — CID 162241214

About 7-[(4-chlorophenyl)methyl]-8-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione (PubChem CID 162241214) has the molecular formula C142H150Cl5F7N28O26S2 and a molecular weight of 3039.32 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione
• PubChem CID: 162241214
• Molecular Formula: C142H150Cl5F7N28O26S2
• Molecular Weight: 3039.32 g/mol
• Exact Mass: 3034.90
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione
• SMILES: CC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc(Cl)cn2)n(C)c1=O.CCC(O)CCn1c(=O)c2c(nc(Oc3ccc(C)nc3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCS(=O)(=O)c1nc2c(c(=O)n(CCC3(O)CC3)c(=O)n2C)n1Cc1ccc(Cl)cc1.Cc1ccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCC2(O)CC2)c(=O)n3C)nc1.Cc1cnc(CCc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)s1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Cc1cc(OC(C)(F)F)ccc1F)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C26H27F2N5O5.C25H24ClF3N4O4.C24H24ClF2N5O5.C24H26ClN5O4.C22H24ClN5O3S.C21H25ClN4O5S/c1-16-7-8-17(29-14-16)15-33-20-21(31(3)24(35)32(22(20)34)12-11-26(36)9-10-26)30-23(33)37-18-5-4-6-19(13-18)38-25(2,27)28;1-25(28,29)37-18-8-9-19(27)16(12-18)13-20-30-22-21(33(20)14-15-4-6-17(26)7-5-15)23(35)32(10-3-11-34)24(36)31(22)2;1-14(33)9-10-31-21(34)19-20(30(3)23(31)35)29-22(32(19)13-16-8-7-15(25)12-28-16)36-17-5-4-6-18(11-17)37-24(2,26)27;1-4-18(31)11-12-29-22(32)20-21(28(3)24(29)33)27-23(34-19-10-5-15(2)26-13-19)30(20)14-16-6-8-17(25)9-7-16;1-14-12-24-18(32-14)9-8-17-25-20-19(28(17)13-15-4-6-16(23)7-5-15)21(30)27(10-3-11-29)22(31)26(20)2;1-3-12-32(30,31)19-23-17-16(26(19)13-14-4-6-15(22)7-5-14)18(27)25(20(28)24(17)2)11-10-21(29)8-9-21/h4-8,13-14,36H,9-12,15H2,1-3H3;4-9,12,34H,3,10-11,13-14H2,1-2H3;4-8,11-12,14,33H,9-10,13H2,1-3H3;5-10,13,18,31H,4,11-12,14H2,1-3H3;4-7,12,29H,3,8-11,13H2,1-2H3;4-7,29H,3,8-13H2,1-2H3
• InChIKey: ZWSQDLIWODEJHS-UHFFFAOYSA-N
• XLogP: 18.08
• TPSA: 633.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 55
• Rotatable Bonds: 51
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3039.32
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	55

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione (CID 162241214) is 7-[(4-chlorophenyl)methyl]-8-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione is CC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc(Cl)cn2)n(C)c1=O.CCC(O)CCn1c(=O)c2c(nc(Oc3ccc(C)nc3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCCS(=O)(=O)c1nc2c(c(=O)n(CCC3(O)CC3)c(=O)n2C)n1Cc1ccc(Cl)cc1.Cc1ccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCC2(O)CC2)c(=O)n3C)nc1.Cc1cnc(CCc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)s1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Cc1cc(OC(C)(F)F)ccc1F)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione?

The InChIKey is ZWSQDLIWODEJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O5.C25H24ClF3N4O4.C24H24ClF2N5O5.C24H26ClN5O4.C22H24ClN5O3S.C21H25ClN4O5S/c1-16-7-8-17(29-14-16)15-33-20-21(31(3)24(35)32(22(20)34)12-11-26(36)9-10-26)30-23(33)37-18-5-4-6-19(13-18)38-25(2,27)28;1-25(28,29)37-18-8-9-19(27)16(12-18)13-20-30-22-21(33(20)14-15-4-6-17(26)7-5-15)23(35)32(10-3-11-34)24(36)31(22)2;1-14(33)9-10-31-21(34)19-20(30(3)23(31)35)29-22(32(19)13-16-8-7-15(25)12-28-16)36-17-5-4-6-18(11-17)37-24(2,26)27;1-4-18(31)11-12-29-22(32)20-21(28(3)24(29)33)27-23(34-19-10-5-15(2)26-13-19)30(20)14-16-6-8-17(25)9-7-16;1-14-12-24-18(32-14)9-8-17-25-20-19(28(17)13-15-4-6-16(23)7-5-15)21(30)27(10-3-11-29)22(31)26(20)2;1-3-12-32(30,31)19-23-17-16(26(19)13-14-4-6-15(22)7-5-14)18(27)25(20(28)24(17)2)11-10-21(29)8-9-21/h4-8,13-14,36H,9-12,15H2,1-3H3;4-9,12,34H,3,10-11,13-14H2,1-2H3;4-8,11-12,14,33H,9-10,13H2,1-3H3;5-10,13,18,31H,4,11-12,14H2,1-3H3;4-7,12,29H,3,8-11,13H2,1-2H3;4-7,29H,3,8-13H2,1-2H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione?

7-[(4-chlorophenyl)methyl]-8-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione has a molecular weight of 3039.32 g/mol, XLogP of 18.08, 51 rotatable bonds, 6 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-propylsulfonylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxybutyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione is sourced from PubChem (CID 162241214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).