7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3,7-diethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propylpurine-2,6-dione

C140H152F12N28O31S2 — CID 159495654

About 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3,7-diethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propylpurine-2,6-dione

7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3,7-diethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propylpurine-2,6-dione (PubChem CID 159495654) has the molecular formula C140H152F12N28O31S2 and a molecular weight of 3015.03 g/mol. Its IUPAC name is 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3,7-diethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3,7-diethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propylpurine-2,6-dione
• PubChem CID: 159495654
• Molecular Formula: C140H152F12N28O31S2
• Molecular Weight: 3015.03 g/mol
• Exact Mass: 3013.04
• IUPAC Name: 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3,7-diethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propylpurine-2,6-dione
• SMILES: CCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(C)nc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccccc1.CCn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2CC.Cc1ccc(Cn2c(OCCOc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCO)c(=O)n3C)cn1.Cc1cnc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)s1.Cc1csc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)n1
• InChI: InChI=1S/C26H29F2N5O5.C25H27F2N5O6.C25H26F2N4O5.2C22H23F2N5O5S.C20H24F2N4O5/c1-4-11-31-22-21(23(35)32(25(31)36)12-6-13-34)33(16-18-10-9-17(2)29-15-18)24(30-22)37-19-7-5-8-20(14-19)38-26(3,27)28;1-16-7-8-17(14-28-16)15-32-20-21(30(3)24(35)31(9-10-33)22(20)34)29-23(32)37-12-11-36-18-5-4-6-19(13-18)38-25(2,26)27;1-3-29-21-20(22(33)30(24(29)34)13-8-14-32)31(16-17-9-5-4-6-10-17)23(28-21)35-18-11-7-12-19(15-18)36-25(2,26)27;1-13-12-35-16(25-13)11-29-17-18(27(3)21(32)28(19(17)31)8-5-9-30)26-20(29)33-14-6-4-7-15(10-14)34-22(2,23)24;1-13-11-25-16(35-13)12-29-17-18(27(3)21(32)28(19(17)31)8-5-9-30)26-20(29)33-14-6-4-7-15(10-14)34-22(2,23)24;1-4-24-15-16(25(5-2)19(29)26(17(15)28)10-7-11-27)23-18(24)30-13-8-6-9-14(12-13)31-20(3,21)22/h5,7-10,14-15,34H,4,6,11-13,16H2,1-3H3;4-8,13-14,33H,9-12,15H2,1-3H3;4-7,9-12,15,32H,3,8,13-14,16H2,1-2H3;4,6-7,10,12,30H,5,8-9,11H2,1-3H3;4,6-7,10-11,30H,5,8-9,12H2,1-3H3;6,8-9,12,27H,4-5,7,10-11H2,1-3H3
• InChIKey: LYTCMTODJCUNAK-UHFFFAOYSA-N
• XLogP: 17.69
• TPSA: 663.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 61
• Rotatable Bonds: 59
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3015.03
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	61

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3,7-diethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propylpurine-2,6-dione?

The IUPAC name of 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3,7-diethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propylpurine-2,6-dione (CID 159495654) is 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3,7-diethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propylpurine-2,6-dione.

What is the SMILES notation for 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3,7-diethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propylpurine-2,6-dione?

The canonical SMILES for 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3,7-diethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propylpurine-2,6-dione is CCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(C)nc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccccc1.CCn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2CC.Cc1ccc(Cn2c(OCCOc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCO)c(=O)n3C)cn1.Cc1cnc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)s1.Cc1csc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)n1.

What is the InChIKey of 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3,7-diethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propylpurine-2,6-dione?

The InChIKey is LYTCMTODJCUNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O5.C25H27F2N5O6.C25H26F2N4O5.2C22H23F2N5O5S.C20H24F2N4O5/c1-4-11-31-22-21(23(35)32(25(31)36)12-6-13-34)33(16-18-10-9-17(2)29-15-18)24(30-22)37-19-7-5-8-20(14-19)38-26(3,27)28;1-16-7-8-17(14-28-16)15-32-20-21(30(3)24(35)31(9-10-33)22(20)34)29-23(32)37-12-11-36-18-5-4-6-19(13-18)38-25(2,26)27;1-3-29-21-20(22(33)30(24(29)34)13-8-14-32)31(16-17-9-5-4-6-10-17)23(28-21)35-18-11-7-12-19(15-18)36-25(2,26)27;1-13-12-35-16(25-13)11-29-17-18(27(3)21(32)28(19(17)31)8-5-9-30)26-20(29)33-14-6-4-7-15(10-14)34-22(2,23)24;1-13-11-25-16(35-13)12-29-17-18(27(3)21(32)28(19(17)31)8-5-9-30)26-20(29)33-14-6-4-7-15(10-14)34-22(2,23)24;1-4-24-15-16(25(5-2)19(29)26(17(15)28)10-7-11-27)23-18(24)30-13-8-6-9-14(12-13)31-20(3,21)22/h5,7-10,14-15,34H,4,6,11-13,16H2,1-3H3;4-8,13-14,33H,9-12,15H2,1-3H3;4-7,9-12,15,32H,3,8,13-14,16H2,1-2H3;4,6-7,10,12,30H,5,8-9,11H2,1-3H3;4,6-7,10-11,30H,5,8-9,12H2,1-3H3;6,8-9,12,27H,4-5,7,10-11H2,1-3H3.

What are the key properties of 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3,7-diethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propylpurine-2,6-dione?

7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3,7-diethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propylpurine-2,6-dione has a molecular weight of 3015.03 g/mol, XLogP of 17.69, 59 rotatable bonds, 6 hydrogen bond donors, and 61 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3,7-diethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propylpurine-2,6-dione is sourced from PubChem (CID 159495654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).