7-benzyl-8-(3,3-difluorobutoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-cyclopentyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;bis(8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione);8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(2-methoxy-4-pyridinyl)methyl]-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione

C133H163F6N25O27 — CID 162262222

About 7-benzyl-8-(3,3-difluorobutoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-cyclopentyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;bis(8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione);8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(2-methoxy-4-pyridinyl)methyl]-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione

7-benzyl-8-(3,3-difluorobutoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-cyclopentyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;bis(8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione);8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(2-methoxy-4-pyridinyl)methyl]-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 162262222) has the molecular formula C133H163F6N25O27 and a molecular weight of 2657.90 g/mol. Its IUPAC name is 7-benzyl-8-(3,3-difluorobutoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-cyclopentyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;bis(8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione);8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(2-methoxy-4-pyridinyl)methyl]-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-(3,3-difluorobutoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-cyclopentyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;bis(8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione);8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(2-methoxy-4-pyridinyl)methyl]-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
• PubChem CID: 162262222
• Molecular Formula: C133H163F6N25O27
• Molecular Weight: 2657.90 g/mol
• Exact Mass: 2656.21
• IUPAC Name: 7-benzyl-8-(3,3-difluorobutoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-cyclopentyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;bis(8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione);8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(2-methoxy-4-pyridinyl)methyl]-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
• SMILES: CC(C)CCn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.CCn1c(=O)n(CCCO)c(=O)c2c1nc(OC1CCCC1)n2Cc1ccc(C)cc1.COc1cc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)ccn1.Cc1ccc(Cn2c(OC3CCCC3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cc1ccc(Cn2c(OC3CCCC3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCC(C)(F)F)n2Cc1ccccc1
• InChI: InChI=1S/C24H25F2N5O6.C23H30N4O4.C22H28F2N4O5.2C22H28N4O4.C20H24F2N4O4/c1-24(25,26)37-17-7-4-6-16(13-17)36-22-28-20-19(21(33)30(10-5-11-32)23(34)29(20)2)31(22)14-15-8-9-27-18(12-15)35-3;1-3-25-20-19(21(29)26(23(25)30)13-6-14-28)27(15-17-11-9-16(2)10-12-17)22(24-20)31-18-7-4-5-8-18;1-14(2)9-11-27-17-18(26(4)21(31)28(19(17)30)10-6-12-29)25-20(27)32-15-7-5-8-16(13-15)33-22(3,23)24;2*1-15-8-10-16(11-9-15)14-26-18-19(23-21(26)30-17-6-3-4-7-17)24(2)22(29)25(20(18)28)12-5-13-27;1-20(21,22)9-12-30-18-23-16-15(26(18)13-14-7-4-3-5-8-14)17(28)25(10-6-11-27)19(29)24(16)2/h4,6-9,12-13,32H,5,10-11,14H2,1-3H3;9-12,18,28H,3-8,13-15H2,1-2H3;5,7-8,13-14,29H,6,9-12H2,1-4H3;2*8-11,17,27H,3-7,12-14H2,1-2H3;3-5,7-8,27H,6,9-13H2,1-2H3
• InChIKey: ZZKGAIKLQSGTHT-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 588.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 52
• Rotatable Bonds: 51
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2657.90
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(3,3-difluorobutoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-cyclopentyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;bis(8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione);8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(2-methoxy-4-pyridinyl)methyl]-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?

The IUPAC name of 7-benzyl-8-(3,3-difluorobutoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-cyclopentyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;bis(8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione);8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(2-methoxy-4-pyridinyl)methyl]-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione (CID 162262222) is 7-benzyl-8-(3,3-difluorobutoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-cyclopentyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;bis(8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione);8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(2-methoxy-4-pyridinyl)methyl]-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione.

What is the SMILES notation for 7-benzyl-8-(3,3-difluorobutoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-cyclopentyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;bis(8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione);8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(2-methoxy-4-pyridinyl)methyl]-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?

The canonical SMILES for 7-benzyl-8-(3,3-difluorobutoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-cyclopentyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;bis(8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione);8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(2-methoxy-4-pyridinyl)methyl]-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione is CC(C)CCn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.CCn1c(=O)n(CCCO)c(=O)c2c1nc(OC1CCCC1)n2Cc1ccc(C)cc1.COc1cc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)ccn1.Cc1ccc(Cn2c(OC3CCCC3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cc1ccc(Cn2c(OC3CCCC3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCC(C)(F)F)n2Cc1ccccc1.

What is the InChIKey of 7-benzyl-8-(3,3-difluorobutoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-cyclopentyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;bis(8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione);8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(2-methoxy-4-pyridinyl)methyl]-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?

The InChIKey is ZZKGAIKLQSGTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O6.C23H30N4O4.C22H28F2N4O5.2C22H28N4O4.C20H24F2N4O4/c1-24(25,26)37-17-7-4-6-16(13-17)36-22-28-20-19(21(33)30(10-5-11-32)23(34)29(20)2)31(22)14-15-8-9-27-18(12-15)35-3;1-3-25-20-19(21(29)26(23(25)30)13-6-14-28)27(15-17-11-9-16(2)10-12-17)22(24-20)31-18-7-4-5-8-18;1-14(2)9-11-27-17-18(26(4)21(31)28(19(17)30)10-6-12-29)25-20(27)32-15-7-5-8-16(13-15)33-22(3,23)24;2*1-15-8-10-16(11-9-15)14-26-18-19(23-21(26)30-17-6-3-4-7-17)24(2)22(29)25(20(18)28)12-5-13-27;1-20(21,22)9-12-30-18-23-16-15(26(18)13-14-7-4-3-5-8-14)17(28)25(10-6-11-27)19(29)24(16)2/h4,6-9,12-13,32H,5,10-11,14H2,1-3H3;9-12,18,28H,3-8,13-15H2,1-2H3;5,7-8,13-14,29H,6,9-12H2,1-4H3;2*8-11,17,27H,3-7,12-14H2,1-2H3;3-5,7-8,27H,6,9-13H2,1-2H3.

What are the key properties of 7-benzyl-8-(3,3-difluorobutoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-cyclopentyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;bis(8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione);8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(2-methoxy-4-pyridinyl)methyl]-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?

7-benzyl-8-(3,3-difluorobutoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-cyclopentyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;bis(8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione);8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(2-methoxy-4-pyridinyl)methyl]-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 2657.90 g/mol, XLogP of 13.73, 51 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-(3,3-difluorobutoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-cyclopentyloxy-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;bis(8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione);8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-[(2-methoxy-4-pyridinyl)methyl]-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 162262222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).