2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]acetonitrile;8-[4-(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-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethylsulfonyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(3-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

C131H140ClF6N29O27S5 — CID 159065813

About 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]acetonitrile;8-[4-(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-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethylsulfonyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(3-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

2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]acetonitrile;8-[4-(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-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethylsulfonyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(3-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 (PubChem CID 159065813) has the molecular formula C131H140ClF6N29O27S5 and a molecular weight of 2862.51 g/mol. Its IUPAC name is 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]acetonitrile;8-[4-(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-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethylsulfonyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(3-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 Properties

• Compound Name: 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]acetonitrile;8-[4-(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-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethylsulfonyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(3-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
• PubChem CID: 159065813
• Molecular Formula: C131H140ClF6N29O27S5
• Molecular Weight: 2862.51 g/mol
• Exact Mass: 2859.87
• IUPAC Name: 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]acetonitrile;8-[4-(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-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethylsulfonyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(3-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
• SMILES: CCS(=O)(=O)c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(C)cc1.COc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ncc(C)s2)c1.Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ncc(C)s2)cc1.Cc1cnc(Cn2c(Oc3ccc(OC(C)(F)F)cc3)nc3c2c(=O)n(CCCO)c(=O)n3C)s1.Cc1cnc(Cn2c(Oc3cccc(C(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)s1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(C(C#N)c1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C26H24ClF2N5O4.C22H23F2N5O5S.C22H23F2N5O4S.C21H23N5O5S.C21H23N5O4S.C19H24N4O5S/c1-26(28,29)38-19-6-3-5-17(13-19)20(14-30)22-31-23-21(34(22)15-16-7-9-18(27)10-8-16)24(36)33(11-4-12-35)25(37)32(23)2;1-13-11-25-16(35-13)12-29-17-18(27(3)21(32)28(19(17)31)9-4-10-30)26-20(29)33-14-5-7-15(8-6-14)34-22(2,23)24;1-13-11-25-16(34-13)12-29-17-18(27(3)21(32)28(19(17)31)8-5-9-30)26-20(29)33-15-7-4-6-14(10-15)22(2,23)24;1-13-11-22-16(32-13)12-26-17-18(24(2)21(29)25(19(17)28)8-5-9-27)23-20(26)31-15-7-4-6-14(10-15)30-3;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;1-4-29(27,28)18-20-16-15(23(18)12-14-8-6-13(2)7-9-14)17(25)22(10-5-11-24)19(26)21(16)3/h3,5-10,13,20,35H,4,11-12,15H2,1-2H3;5-8,11,30H,4,9-10,12H2,1-3H3;4,6-7,10-11,30H,5,8-9,12H2,1-3H3;4,6-7,10-11,27H,5,8-9,12H2,1-3H3;5-8,11,27H,4,9-10,12H2,1-3H3;6-9,24H,4-5,10-12H2,1-3H3
• InChIKey: JZAQYYIZBPBSIV-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 666.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 60
• Rotatable Bonds: 48
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2862.51
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	60

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]acetonitrile;8-[4-(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-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethylsulfonyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(3-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?

The IUPAC name of 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]acetonitrile;8-[4-(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-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethylsulfonyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(3-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 (CID 159065813) is 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]acetonitrile;8-[4-(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-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethylsulfonyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(3-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.

What is the SMILES notation for 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]acetonitrile;8-[4-(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-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethylsulfonyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(3-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?

The canonical SMILES for 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]acetonitrile;8-[4-(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-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethylsulfonyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(3-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 is CCS(=O)(=O)c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(C)cc1.COc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ncc(C)s2)c1.Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ncc(C)s2)cc1.Cc1cnc(Cn2c(Oc3ccc(OC(C)(F)F)cc3)nc3c2c(=O)n(CCCO)c(=O)n3C)s1.Cc1cnc(Cn2c(Oc3cccc(C(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)s1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(C(C#N)c1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]acetonitrile;8-[4-(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-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethylsulfonyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(3-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?

The InChIKey is JZAQYYIZBPBSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N5O4.C22H23F2N5O5S.C22H23F2N5O4S.C21H23N5O5S.C21H23N5O4S.C19H24N4O5S/c1-26(28,29)38-19-6-3-5-17(13-19)20(14-30)22-31-23-21(34(22)15-16-7-9-18(27)10-8-16)24(36)33(11-4-12-35)25(37)32(23)2;1-13-11-25-16(35-13)12-29-17-18(27(3)21(32)28(19(17)31)9-4-10-30)26-20(29)33-14-5-7-15(8-6-14)34-22(2,23)24;1-13-11-25-16(34-13)12-29-17-18(27(3)21(32)28(19(17)31)8-5-9-30)26-20(29)33-15-7-4-6-14(10-15)22(2,23)24;1-13-11-22-16(32-13)12-26-17-18(24(2)21(29)25(19(17)28)8-5-9-27)23-20(26)31-15-7-4-6-14(10-15)30-3;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;1-4-29(27,28)18-20-16-15(23(18)12-14-8-6-13(2)7-9-14)17(25)22(10-5-11-24)19(26)21(16)3/h3,5-10,13,20,35H,4,11-12,15H2,1-2H3;5-8,11,30H,4,9-10,12H2,1-3H3;4,6-7,10-11,30H,5,8-9,12H2,1-3H3;4,6-7,10-11,27H,5,8-9,12H2,1-3H3;5-8,11,27H,4,9-10,12H2,1-3H3;6-9,24H,4-5,10-12H2,1-3H3.

What are the key properties of 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]acetonitrile;8-[4-(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-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethylsulfonyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(3-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?

2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]acetonitrile;8-[4-(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-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethylsulfonyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(3-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 has a molecular weight of 2862.51 g/mol, XLogP of 14.02, 48 rotatable bonds, 6 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]acetonitrile;8-[4-(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-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;8-ethylsulfonyl-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-8-(3-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 is sourced from PubChem (CID 159065813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).