7-[1-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione

C123H114Cl2F8N22O19 — CID 158032762

About 7-[1-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione

7-[1-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione (PubChem CID 158032762) has the molecular formula C123H114Cl2F8N22O19 and a molecular weight of 2427.29 g/mol. Its IUPAC name is 7-[1-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[1-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione
• PubChem CID: 158032762
• Molecular Formula: C123H114Cl2F8N22O19
• Molecular Weight: 2427.29 g/mol
• Exact Mass: 2424.79
• IUPAC Name: 7-[1-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione
• SMILES: CC(c1ccc(Cl)cc1)n1c(Oc2cccc(C(C)(F)F)c2)nc2c1c(=O)n(C)c(=O)n2C.CN(C)Cc1ccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.COc1cccc(Cn2c(Oc3ccc(-c4ccccn4)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1.Cn1c(=O)c2c(nc(OCc3cccc(OC(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc3ccccc3c2)n(C)c1=O
• InChI: InChI=1S/C26H22F2N4O4.C26H23N5O4.C25H27F2N5O4.C23H21ClF2N4O4.C23H21ClF2N4O3/c1-26(27,28)36-20-10-6-9-19(14-20)35-24-29-22-21(23(33)31(3)25(34)30(22)2)32(24)15-16-11-12-17-7-4-5-8-18(17)13-16;1-29-23-22(24(32)30(2)26(29)33)31(16-17-7-6-8-20(15-17)34-3)25(28-23)35-19-12-10-18(11-13-19)21-9-4-5-14-27-21;1-25(26,27)36-19-8-6-7-18(13-19)35-23-28-21-20(22(33)31(5)24(34)30(21)4)32(23)15-17-11-9-16(10-12-17)14-29(2)3;1-23(25,26)34-17-6-4-5-15(11-17)13-33-21-27-19-18(20(31)29(3)22(32)28(19)2)30(21)12-14-7-9-16(24)10-8-14;1-13(14-8-10-16(24)11-9-14)30-18-19(28(3)22(32)29(4)20(18)31)27-21(30)33-17-7-5-6-15(12-17)23(2,25)26/h4-14H,15H2,1-3H3;4-15H,16H2,1-3H3;6-13H,14-15H2,1-5H3;4-11H,12-13H2,1-3H3;5-13H,1-4H3
• InChIKey: FHJLMSYYPBASPV-UHFFFAOYSA-N
• XLogP: 19.40
• TPSA: 408.30 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 32
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2427.29
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione?

The IUPAC name of 7-[1-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione (CID 158032762) is 7-[1-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione.

What is the SMILES notation for 7-[1-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione?

The canonical SMILES for 7-[1-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione is CC(c1ccc(Cl)cc1)n1c(Oc2cccc(C(C)(F)F)c2)nc2c1c(=O)n(C)c(=O)n2C.CN(C)Cc1ccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.COc1cccc(Cn2c(Oc3ccc(-c4ccccn4)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1.Cn1c(=O)c2c(nc(OCc3cccc(OC(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc3ccccc3c2)n(C)c1=O.

What is the InChIKey of 7-[1-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione?

The InChIKey is FHJLMSYYPBASPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O4.C26H23N5O4.C25H27F2N5O4.C23H21ClF2N4O4.C23H21ClF2N4O3/c1-26(27,28)36-20-10-6-9-19(14-20)35-24-29-22-21(23(33)31(3)25(34)30(22)2)32(24)15-16-11-12-17-7-4-5-8-18(17)13-16;1-29-23-22(24(32)30(2)26(29)33)31(16-17-7-6-8-20(15-17)34-3)25(28-23)35-19-12-10-18(11-13-19)21-9-4-5-14-27-21;1-25(26,27)36-19-8-6-7-18(13-19)35-23-28-21-20(22(33)31(5)24(34)30(21)4)32(23)15-17-11-9-16(10-12-17)14-29(2)3;1-23(25,26)34-17-6-4-5-15(11-17)13-33-21-27-19-18(20(31)29(3)22(32)28(19)2)30(21)12-14-7-9-16(24)10-8-14;1-13(14-8-10-16(24)11-9-14)30-18-19(28(3)22(32)29(4)20(18)31)27-21(30)33-17-7-5-6-15(12-17)23(2,25)26/h4-14H,15H2,1-3H3;4-15H,16H2,1-3H3;6-13H,14-15H2,1-5H3;4-11H,12-13H2,1-3H3;5-13H,1-4H3.

What are the key properties of 7-[1-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione?

7-[1-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione has a molecular weight of 2427.29 g/mol, XLogP of 19.40, 32 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-(4-chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione is sourced from PubChem (CID 158032762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).